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BMRB: 16248

2KFU

PknB-phosphorylated Rv1827

Authors

Smerdon, S.J., Nott, T.J., Kelly, G.

Assembly

PknB-phosphorylated Rv1827

Entity

1. PknB-phosphorylated Rv1827 (polymer, Thiol state: not present), 167 monomers, 17710.06 Da Detail

GPLGSVTDMN PDIEKDQTSD EVTVETXSVF RADFLSELDA PAQAGTESAV SGVEGLPPGS ALLVVKRGPN AGSRFLLDQA ITSAGRHPDS DIFLDDVTVS RRHAEFRLEN NEFNVVDVGS LNGTYVNREP VDSAVLANGD EVQIGKFRLV FLTGPKQGED DGSTGGP

Formula weight

17710.06 Da

Source organism

Mycobacterium tuberculosis

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.6 %, Completeness: 92.4 %, Completeness (bb): 96.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.4 % (1646 of 1782)	91.6 % (839 of 916)	92.1 % (642 of 697)	97.6 % (165 of 169)
Backbone	96.0 % (937 of 976)	95.9 % (326 of 340)	95.2 % (457 of 480)	98.7 % (154 of 156)
Sidechain	89.0 % (849 of 954)	89.1 % (513 of 576)	89.0 % (325 of 365)	84.6 % (11 of 13)
Aromatic	77.1 % (74 of 96)	77.1 % (37 of 48)	77.1 % (37 of 48)
Methyl	97.9 % (184 of 188)	97.9 % (92 of 94)	97.9 % (92 of 94)

1. PknB-phosphorylated Rv1827

GPLGSVTDMN PDIEKDQTSD EVTVETXSVF RADFLSELDA PAQAGTESAV SGVEGLPPGS ALLVVKRGPN AGSRFLLDQA ITSAGRHPDS DIFLDDVTVS RRHAEFRLEN NEFNVVDVGS LNGTYVNREP VDSAVLANGD EVQIGKFRLV FLTGPKQGED DGSTGGP

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
6	sodium acetate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
9	D2O	natural abundance	100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.1 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.1 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.01 ppm, Outliers: 4 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.49 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 19 models in PDB: 2KFU, Strand ID: A Detail

Release date

2009-04-08

Citation

An intramolecular switch regulates phosphoindependent FHA domain interactions in Mycobacterium tuberculosis
Nott, T.J., Kelly, G., Stach, L., Li, J., Westcott, S., Patel, D., Hunt, D.M., Howell, S., Buxton, R.S., O'Hare, H.M., Smerdon, S.J.
Sci. Signal. (2009), 2, ra12-ra12, PubMed 19318624 , DOI 10.1126/scisignal.2000212 , Abstract

Related entities 1. PknB-phosphorylated Rv1827, : 1 : 14 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

2 3D HNCACB

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

3 3D CBCA(CO)NH

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

4 3D HN(CO)CA

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

5 3D HNCO

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

6 3D HNCA

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

7 3D HCCH-TOCSY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

8 3D 1H-15N NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

9 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

10 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
6	sodium acetate	natural abundance	20 mM
7	sodium chloride	natural abundance	50 mM
8	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
9	D2O	natural abundance	100 %

11 3D H(CCO)NH

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 mM
2	sodium chloride	natural abundance	50 mM
3	Rv1827 pThr 22	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16248_2kfu.nef
Input source #2: Coordindates	2kfu.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)
1:21:THR:C	1:22:TPO:N	unknown	unknown	n/a
1:22:TPO:C	1:23:SER:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	22	TPO	PHOSPHOTHREONINE	Coordinates

Sequence alignments

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

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
VTDMNPDIEKDQTSDEVTVETXSVFRADFLSELDAPAQAGTESAVSGVEGLPPGSALLVVKRGPNAGSRFLLDQAITSAGRHPDSDIFLDDVTVSRRHAE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VTDMNPDIEKDQTSDEVTVETXSVFRADFLSELDAPAQAGTESAVSGVEGLPPGSALLVVKRGPNAGSRFLLDQAITSAGRHPDSDIFLDDVTVSRRHAE

-------110-------120-------130-------140-------150-------160--
FRLENNEFNVVDVGSLNGTYVNREPVDSAVLANGDEVQIGKFRLVFLTGPKQGEDDGSTGGP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FRLENNEFNVVDVGSLNGTYVNREPVDSAVLANGDEVQIGKFRLVFLTGPKQGEDDGSTGGP

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	162	0	0	100.0

Content subtype: combined_16248_2kfu.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	chemical_shift_set	Error	1647		No information
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1987 (1)	noe	71.6 (chain: A, length: 162)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	76 (1)	hbond	30.2 (chain: A, length: 162)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	96 (96)	.	50.0 (chain: A, length: 162)

Assigned chemical shifts

Saveframe: chemical_shift_set
- Status: Error

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 162, Sequence coverage: 71.6%
- Total number of restraints: 1987
- Weight of restraints: 1.0 (1987)
- Potential type of restraints: square-well-parabolic (1987)
- Range of distance target values: 1.65, 4.0 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 162, Sequence coverage: 30.2%
  - Total number of restraints: 76
  - Weight of restraints: 1.0 (76)
  - Potential type of restraints: square-well-parabolic (76)
  - Range of distance target values: 2.1, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 162, Sequence coverage: 50.0%
- Total number of restraints: 96
- Total number of restraints per polymer type: 96
- Weight of restraints: 1.0 (96)
- Potential type of restraints: square-well-parabolic (96)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords FHA domain, Mycobacterium tuberculosis, glutamate metabolism, intramolecular interaction, phosphorylation

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Found 1 Document (0.837 seconds)

BMRB: 16248

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. PknB-phosphorylated Rv1827, : 1 : 14 entities Detail

Experiments performed 11 experiments Detail

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NMR combined restraints 5 contents Detail