BMRBj - BMREntryMaster

Found 1 Document (0.872 seconds)

BMRB: 30950

6V9Z

Solution NMR structure of substrate bound peptidase domain from PCAT1

Authors

Bhattacharya, S., Palillo, A.

Assembly

Peptidase C39, CtA (5-37) peptide

Entity

1. Peptidase C39, CtA (5-37) peptide, entity 1 (polymer), 151 monomers, 16612.19 Da Detail

SNAMLRRLFK KKYVCVRQYD LTDAGAACLS SIAQYYGLKM SLAKIREMTG TDTQGTNAYG LIHAAKQLGF SAKGVKASKE DLLKDFRLPA IANVIVDNRL AHFVVIYSIK NRIITVADPG KGIVRYSMDD FCSIWTGGLV LLEPGEAFQK G

2. Peptidase C39, CtA (5-37) peptide, entity 2 (polymer, Thiol state: not present), 24 monomers, 2671.951 Da Detail

LNIGRELTDE ELMEMTGGST FSIQ

Total weight

19284.14 Da

Max. entity weight

16612.19 Da

Source organism

Acetivibrio thermocellus ATCC 27405

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 86.3 %, Completeness: 79.8 %, Completeness (bb): 83.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.8 % (1623 of 2033)	79.3 % (829 of 1046)	80.5 % (638 of 793)	80.4 % (156 of 194)
Backbone	83.2 % (869 of 1044)	82.1 % (298 of 363)	83.9 % (427 of 509)	83.7 % (144 of 172)
Sidechain	77.0 % (884 of 1148)	77.7 % (531 of 683)	77.0 % (341 of 443)	54.5 % (12 of 22)
Aromatic	71.9 % (105 of 146)	86.3 % (63 of 73)	56.9 % (41 of 72)	100.0 % (1 of 1)
Methyl	87.0 % (188 of 216)	87.0 % (94 of 108)	87.0 % (94 of 108)

1. entity 1

SNAMLRRLFK KKYVCVRQYD LTDAGAACLS SIAQYYGLKM SLAKIREMTG TDTQGTNAYG LIHAAKQLGF SAKGVKASKE DLLKDFRLPA IANVIVDNRL AHFVVIYSIK NRIITVADPG KGIVRYSMDD FCSIWTGGLV LLEPGEAFQK G

2. entity 2

LNIGRELTDE ELMEMTGGST FSIQ

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 7.0, Details 140 uM [U-100% 13C; U-100% 15N] C39 peptidase domain, 255 uM CtA(5-37) peptide, 50 mM sodium phosphate, 150 mM sodium chloride, 5 mM DTT, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 7.0, Details 298 uM C39 peptidase domain, 184 uM [U-100% 13C; U-100% 15N] CtA(5-37) peptide, 50 mM sodium phosphate, 150 mM sodium chloride, 5 mM DTT, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

Release date

2021-10-10

Citation

Structural and dynamic studies of the peptidase domain from Clostridium thermocellum PCAT1
Bhattacharya, S., Palillo, A.
Protein Sci. (2022), 31, 498-512, PubMed 34865273 , DOI 10.1002/pro.4248 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 30926 released on 2021-06-17
Title Solution NMR structure of peptidase domain from Clostridium thermocellum PCAT1

Related entities 1. Peptidase C39, CtA (5-37) peptide, entity 1, : 23 entities Detail

Related entities 2. Peptidase C39, CtA (5-37) peptide, entity 2, : 1 : 1 entities Detail

Experiments performed 22 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III HD - 700 MHz QCI CryoProbe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 7.0, Details 140 uM [U-100% 13C; U-100% 15N] C39 peptidase domain, 255 uM CtA(5-37) peptide, 50 mM sodium phosphate, 150 mM sodium chloride, 5 mM DTT, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III HD - 700 MHz QCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

3 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III HD - 700 MHz QCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

4 3D HNCA

Instrument

Bruker AVANCE III HD - 700 MHz QCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

5 3D HNCO

Instrument

Bruker AVANCE III HD - 700 MHz QCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

6 3D HCCH-COSY

Instrument

Bruker AVANCE - 500 MHz TXI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

7 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE - 900 MHz TCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

8 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE - 900 MHz TCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

9 3D HCCH-TOCSY

Instrument

Bruker AVANCE III HD - 700 MHz QCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

10 3D 1H-15N NOESY

Instrument

Bruker AVANCE - 900 MHz TCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

11 2D f1,f2 C13/N15 filtered NOESY

Instrument

Bruker AVANCE - 900 MHz TCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

12 2D f2 C13/N15 filtered NOESY

Instrument

Bruker AVANCE - 900 MHz TCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
1	C39 peptidase domain	[U-100% 13C; U-100% 15N]	140 uM
2	CtA(5-37) peptide	natural abundance	255 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	150 mM
5	DTT	natural abundance	5 mM

13 3D HNCO

Instrument

Bruker AVANCE III HD - 800 MHz TCI CryoProbe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 7.0, Details 298 uM C39 peptidase domain, 184 uM [U-100% 13C; U-100% 15N] CtA(5-37) peptide, 50 mM sodium phosphate, 150 mM sodium chloride, 5 mM DTT, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

14 3D HNCA

Instrument

Bruker AVANCE - 800 MHz TXI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

15 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III HD - 800 MHz TCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

16 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III HD - 800 MHz TCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

17 2D 1H-15N HSQC

Instrument

Bruker AVANCE III HD - 800 MHz TCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

18 3D HCCH-COSY

Instrument

Bruker AVANCE - 800 MHz TXI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

19 3D HCCH-TOCSY

Instrument

Bruker AVANCE - 800 MHz TXI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

20 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III HD - 800 MHz TCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

21 3D 1H-15N NOESY

Instrument

Bruker AVANCE - 800 MHz TXI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

22 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III HD - 800 MHz TCI CryoProbe

Sample

#	Name	Isotope labeling	Concentration
6	C39 peptidase domain	natural abundance	298 uM
7	CtA(5-37) peptide	[U-100% 13C; U-100% 15N]	184 uM
8	sodium phosphate	natural abundance	50 mM
9	sodium chloride	natural abundance	150 mM
10	DTT	natural abundance	5 mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30950_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr30950_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1808		99.3 (chain: 1, length: 151)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 151, Sequence coverage: 99.3%
- Total number of assignments
  - ¹H chemical shifts: 1021
  - ¹³C chemical shifts: 633
  - ¹⁵N chemical shifts: 154
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	908	827	91.1
¹³C chemical shifts	690	633	91.7
¹⁵N chemical shifts	167	154	92.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	312	297	95.2
¹³C chemical shifts	302	294	97.4
¹⁵N chemical shifts	148	142	95.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	596	530	88.9
¹³C chemical shifts	388	339	87.4
¹⁵N chemical shifts	19	12	63.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	99	97	98.0
¹³C chemical shifts	99	97	98.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	68	63	92.6
¹³C chemical shifts	67	41	61.2
¹⁵N chemical shifts	1	1	100.0

Keywords C39 peptidase domain CtA substrate, PEPTIDE BINDING PROTEIN

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Found 1 Document (0.872 seconds)

BMRB: 30950

Sample #1

Sample #2

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Peptidase C39, CtA (5-37) peptide, entity 1, : 23 entities Detail

Related entities 2. Peptidase C39, CtA (5-37) peptide, entity 2, : 1 : 1 entities Detail

Experiments performed 22 experiments Detail

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Chemical shift validation 4 contents Detail