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BMRB: 19421

2MBZ

Structural Basis of a Thiopeptide Antibiotic Multidrug Resistance System from Streptomyces lividans:Promothiocin A in Complex with TipAS

Authors

Habazettl, J., Allan, M.G., Jensen, P., Sass, H., Grzesiek, S.

Assembly

Promothiocin A in Complex with TipAS

Entity

1. TipAS (polymer, Thiol state: free and other bound), 144 monomers, 16562.92 Da Detail

MGINLTPEEK FEVFGDFDPD QYEEEVRERW GNTDAYRQSK EKTASYTKED WQRIQDEADE LTRRFVALMD AGEPADSEGA MDAAEDHRQG IARNHYDCGY EMHTCLGEMY VSDERFTRNI DAAKPGLAAY MRDAILANAV RHTP

2. promothiocin A (polymer, Thiol state: not present), 12 monomers, 1230.438 Da Detail

SXVGXAXAXX XX

Total weight

17793.357 Da

Max. entity weight

16562.92 Da

Source organism

Streptomyces lividans , Streptomyces

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.9 %, Completeness: 95.1 %, Completeness (bb): 95.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.1 % (1584 of 1666)	96.3 % (834 of 866)	93.6 % (603 of 644)	94.2 % (147 of 156)
Backbone	95.8 % (847 of 884)	98.3 % (298 of 303)	94.3 % (412 of 437)	95.1 % (137 of 144)
Sidechain	94.6 % (871 of 921)	95.2 % (536 of 563)	93.9 % (325 of 346)	83.3 % (10 of 12)
Aromatic	98.6 % (144 of 146)	100.0 % (73 of 73)	97.2 % (69 of 71)	100.0 % (2 of 2)
Methyl	96.7 % (118 of 122)	100.0 % (61 of 61)	93.4 % (57 of 61)

1. TipAS

MGINLTPEEK FEVFGDFDPD QYEEEVRERW GNTDAYRQSK EKTASYTKED WQRIQDEADE LTRRFVALMD AGEPADSEGA MDAAEDHRQG IARNHYDCGY EMHTCLGEMY VSDERFTRNI DAAKPGLAAY MRDAILANAV RHTP

2. promothiocin A

SXVGXAXAXX

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
1	TipAS	[U-98% 15N]	1 mM
2	promothiocin A	natural abundance	2 mM
3	potassium phosphate	natural abundance	50 mM
4	sodium azide	natural abundance	0.02 w/v
5	H2O	natural abundance	95 %
6	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in D2O

#	Name	Isotope labeling	Concentration
13	TipAS	[U-100% 13C; U-100% 15N]	1 mM
14	promothiocin A	natural abundance	2 mM
15	potassium phosphate	natural abundance	50 mM
16	sodium azide	natural abundance	0.02 w/v
17	D2O	natural abundance	100 %

Release date

2015-07-23

Citation

Structural Basis of a Thiopeptide Antibiotic Multidrug Resistance System from Streptomyces lividans
Habazettl, J., Allan, M.G., Jensen, P., Sass, H., Grzesiek, S.
Not known

Related entities 1. TipAS, : 1 : 3 entities Detail

Experiments performed 27 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
1	TipAS	[U-98% 15N]	1 mM
2	promothiocin A	natural abundance	2 mM
3	potassium phosphate	natural abundance	50 mM
4	sodium azide	natural abundance	0.02 w/v
5	H2O	natural abundance	95 %
6	D2O	natural abundance	5 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in D2O

#	Name	Isotope labeling	Concentration
13	TipAS	[U-100% 13C; U-100% 15N]	1 mM
14	promothiocin A	natural abundance	2 mM
15	potassium phosphate	natural abundance	50 mM
16	sodium azide	natural abundance	0.02 w/v
17	D2O	natural abundance	100 %

3 3D HNCO

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

4 3D CBCA(CO)NH

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

5 3D C(CO)NH TOCSY

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

6 3D HBHA(CO)NH

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

7 3D H(CCO)NH TOCSY

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

8 3D HCCH-TOCSY aliphatic

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in D2O

#	Name	Isotope labeling	Concentration
13	TipAS	[U-100% 13C; U-100% 15N]	1 mM
14	promothiocin A	natural abundance	2 mM
15	potassium phosphate	natural abundance	50 mM
16	sodium azide	natural abundance	0.02 w/v
17	D2O	natural abundance	100 %

9 3D HNHA

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

10 HAHB

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in D2O

#	Name	Isotope labeling	Concentration
13	TipAS	[U-100% 13C; U-100% 15N]	1 mM
14	promothiocin A	natural abundance	2 mM
15	potassium phosphate	natural abundance	50 mM
16	sodium azide	natural abundance	0.02 w/v
17	D2O	natural abundance	100 %

11 CBCANH

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

12 13C'-{13C } spin-echo difference 1H-15N HSQC

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

13 15N-{13C } spin-echo difference 1H-15N HSQC

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

14 13C'-{13C } spin-echo difference 1H-13C HSQC

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

15 15N-{13C } spin-echo difference 1H-13C HSQC

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

16 3D 1H-15N ROESY

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
1	TipAS	[U-98% 15N]	1 mM
2	promothiocin A	natural abundance	2 mM
3	potassium phosphate	natural abundance	50 mM
4	sodium azide	natural abundance	0.02 w/v
5	H2O	natural abundance	95 %
6	D2O	natural abundance	5 %

17 3D 1H-15N NOESY

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
1	TipAS	[U-98% 15N]	1 mM
2	promothiocin A	natural abundance	2 mM
3	potassium phosphate	natural abundance	50 mM
4	sodium azide	natural abundance	0.02 w/v
5	H2O	natural abundance	95 %
6	D2O	natural abundance	5 %

18 3D 1H-13C NOESY

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in D2O

#	Name	Isotope labeling	Concentration
13	TipAS	[U-100% 13C; U-100% 15N]	1 mM
14	promothiocin A	natural abundance	2 mM
15	potassium phosphate	natural abundance	50 mM
16	sodium azide	natural abundance	0.02 w/v
17	D2O	natural abundance	100 %

19 4D 13C-13C-NOESY-HMQC

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in D2O

#	Name	Isotope labeling	Concentration
13	TipAS	[U-100% 13C; U-100% 15N]	1 mM
14	promothiocin A	natural abundance	2 mM
15	potassium phosphate	natural abundance	50 mM
16	sodium azide	natural abundance	0.02 w/v
17	D2O	natural abundance	100 %

20 2D NOESY filtered against 1H bound to 13C or 15N

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in D2O

#	Name	Isotope labeling	Concentration
13	TipAS	[U-100% 13C; U-100% 15N]	1 mM
14	promothiocin A	natural abundance	2 mM
15	potassium phosphate	natural abundance	50 mM
16	sodium azide	natural abundance	0.02 w/v
17	D2O	natural abundance	100 %

21 2D NOESY filtered against 1H bound to 13C or 15N

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

22 2D HOHAHA filtered against 1H bound to 13C or 15N

Instrument

Bruker DRX - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in D2O

#	Name	Isotope labeling	Concentration
13	TipAS	[U-100% 13C; U-100% 15N]	1 mM
14	promothiocin A	natural abundance	2 mM
15	potassium phosphate	natural abundance	50 mM
16	sodium azide	natural abundance	0.02 w/v
17	D2O	natural abundance	100 %

23 Doublet-separated sensitivity-enhanced 1H-15N HSQC

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

24 Doublet-separated sensitivity-enhanced 1H-15N HSQC

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in phage Pf1

#	Name	Isotope labeling	Concentration
18	TipAS	[U-100% 13C; U-100% 15N]	0.8 mM
19	promothiocin A	natural abundance	1.6 mM
20	potassium phosphate	natural abundance	10 mM
21	Pf1 phage	natural abundance	10 mg/mL
22	H2O	natural abundance	95 %
23	D2O	natural abundance	5 %

25 J-resolved constant-time 13C-HSQC

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A

#	Name	Isotope labeling	Concentration
7	TipAS	[U-100% 13C; U-100% 15N]	1 mM
8	promothiocin A	natural abundance	2 mM
9	potassium phosphate	natural abundance	50 mM
10	sodium azide	natural abundance	0.02 w/v
11	H2O	natural abundance	95 %
12	D2O	natural abundance	5 %

26 J-resolved constant-time 13C-HSQC

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in phage Pf1

#	Name	Isotope labeling	Concentration
18	TipAS	[U-100% 13C; U-100% 15N]	0.8 mM
19	promothiocin A	natural abundance	1.6 mM
20	potassium phosphate	natural abundance	10 mM
21	Pf1 phage	natural abundance	10 mg/mL
22	H2O	natural abundance	95 %
23	D2O	natural abundance	5 %

27 3D 1H-13C NOESY aromatic

Instrument

Bruker DRX - 800 MHz TCI probe head

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9, Details 13C-15N labeled TipAS in complex with promothiocin A in D2O

#	Name	Isotope labeling	Concentration
13	TipAS	[U-100% 13C; U-100% 15N]	1 mM
14	promothiocin A	natural abundance	2 mM
15	potassium phosphate	natural abundance	50 mM
16	sodium azide	natural abundance	0.02 w/v
17	D2O	natural abundance	100 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19421_2mbz.nef
Input source #2: Coordindates	2mbz.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Error

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
2:1:SER:C	2:2:BB9:N	unknown	unknown	n/a
2:2:BB9:C	2:3:VAL:N	unknown	unknown	n/a
2:4:GLY:C	2:5:MOZ:N	unknown	unknown	n/a
2:5:MOZ:C	2:6:ALA:N	unknown	unknown	n/a
2:6:ALA:C	2:7:BB9:N	unknown	unknown	n/a
2:7:BB9:C	2:8:ALA:N	unknown	unknown	n/a
2:8:ALA:C	2:9:MOZ:N	unknown	unknown	n/a
2:9:MOZ:C	2:10:NAK:NAB	unknown	unknown	n/a
2:10:NAK:CAF	2:11:ALA:N	unknown	unknown	n/a
2:11:ALA:C	2:12:NH2:N	unknown	unknown	n/a
2:1:SER:CA	2:9:MOZ:C	unknown	unknown	n/a
2:4:GLY:C	2:5:MOZ:OG	unknown	unknown	n/a
2:1:SER:CB	2:10:NAK:CAE	unknown	unknown	n/a
2:8:ALA:C	2:9:MOZ:OG	unknown	unknown	n/a
2:6:ALA:C	2:7:BB9:SG	unknown	unknown	n/a
2:1:SER:C	2:2:BB9:SG	unknown	unknown	n/a
1:105:CYS:SG	2:11:ALA:CB	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	502	BB9	(2Z)-2-amino-3-sulfanylprop-2-enoic acid	Assigned chemical shifts, Coordinates
B	505	MOZ	(2Z)-2-amino-3-hydroxybut-2-enoic acid	Assigned chemical shifts, Coordinates
B	507	BB9	(2Z)-2-amino-3-sulfanylprop-2-enoic acid	Assigned chemical shifts, Coordinates
B	509	MOZ	(2Z)-2-amino-3-hydroxybut-2-enoic acid	Assigned chemical shifts, Coordinates
B	510	NAK	AMINO-ACRYLATE	Assigned chemical shifts, Coordinates
B	512	NH2	AMINO GROUP	Assigned chemical shifts, Coordinates

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

110-----120-------130-------140-------150-------160-------170-------180-------190-------200-------21
MGINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGINLTPEEKFEVFGDFDPDQYEEEVRERWGNTDAYRQSKEKTASYTKEDWQRIQDEADELTRRFVALMDAGEPADSEGAMDAAEDHRQGIARNHYDCGY
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

0-------220-------230-------240-------250---
EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP
||||||||||||||||||||||||||||||||||||||||||||
EMHTCLGEMYVSDERFTRNIDAAKPGLAAYMRDAILANAVRHTP
-------110-------120-------130-------140----

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

-------510--
SXVGXAXAXXAX
||||||||||||
SXVGXAXAXXAX
--------10--

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	144	0	0	100.0
B	B	12	0	0	100.0

Content subtype: combined_19421_2mbz.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	17		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Error	1605		99.3 (chain: A, length: 144), 83.3 (chain: B, length: 12)
1	Distance restraints	CNS/XPLOR_distance_constraints_5	Warning	2301 (1)	noe	99.3 (chain: A, length: 144), 41.7 (chain: B, length: 12)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	30 (1)	hbond	16.0 (chain: A, length: 144)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	256 (256)	.	97.9 (chain: A, length: 144)
2	Dihedral angle restraints	CNS/XPLOR_dihedral_6	OK	2 (2)	.	No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Error
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 144, Sequence coverage: 99.3%
  - Entity_assembly_ID: B, Chain length: 12, Sequence coverage: 83.3%
- Total number of assignments
  - ¹H chemical shifts: 848
  - ¹³C chemical shifts: 600
  - ¹⁵N chemical shifts: 157
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A
  - Chain_ID: B

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
162	ARG	HH12	7.572
162	ARG	HH11	7.219
162	ARG	NH2	69.773
196	HIS	HE2	11.578
196	HIS	NE2	192.825
212	HIS	HE2	15.219

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	848	817	96.3
¹³C chemical shifts	628	600	95.5
¹⁵N chemical shifts	163	155	95.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	292	289	99.0
¹³C chemical shifts	288	276	95.8
¹⁵N chemical shifts	139	137	98.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	556	528	95.0
¹³C chemical shifts	340	324	95.3
¹⁵N chemical shifts	24	18	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	63	61	96.8
¹³C chemical shifts	63	60	95.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	73	100.0
¹³C chemical shifts	71	69	97.2
¹⁵N chemical shifts	2	2	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_5
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 144, Sequence coverage: 99.3%
  - Entity_assembly_ID: B, Chain length: 12, Sequence coverage: 41.7%
- Total number of restraints: 2291
- Weight of restraints: 1.0 (2291)
- Potential type of restraints: lower-bound-parabolic (14), square-well-parabolic (2277)
- Range of distance target values: 1.2, 4.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 144, Sequence coverage: 16.0%
  - Total number of restraints: 30
  - Weight of restraints: 1.0 (30)
  - Potential type of restraints: square-well-parabolic (30)
  - Range of distance target values: 1.9, 2.9 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 144, Sequence coverage: 97.9%
- Total number of restraints: 256
- Total number of restraints per polymer type: 256
- Weight of restraints: 1.0 (256)
- Potential type of restraints: square-well-parabolic (256)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
- Saveframe: CNS/XPLOR_dihedral_6
  - Status: OK
  - Experiment type: .
  - Total number of restraints: 2
  - Total number of restraints per polymer type: 2
  - Weight of restraints: 1.0 (2)
  - Potential type of restraints: square-well-parabolic (2)
  - Dihedral angle restraints per residue

Keywords TipAS/Promothiocin A, multidrug recognition, protein/antibiotic, protein/thiopeptide, transcriptional activator

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BMRB: 19421

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Related entities 1. TipAS, : 1 : 3 entities Detail

Experiments performed 27 experiments Detail

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