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BMRB: 19414

5TLQ

PaDsbA

Authors

Rimmer, K., Mohanty, B., Scanlon, M.J.

Assembly

PaDsbA

Entity

1. PaDsbA, entity (polymer, Thiol state: all disulfide bound), 190 monomers, 21124.00 Da Detail

GDDYTAGKEY VELSSPVPVS QPGKIEVVEL FWYGCPHCYA FEPTIVPWSE KLPADVHFVR LPALFGGIWN VHGQMFLTLE SMGVEHDVHN AVFEAIHKEH KKLATPEEMA DFLAGKGVDK EKFLSTYNSF AIKGQMEKAK KLAMAYQVTG VPTMVVNGKY RFDIGSAGGP EETLKLADYL IEKERAAAKK

2. 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine (non-polymer), 220.294 Da

Total weight

21344.295 Da

Max. entity weight

21124.0 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS35:SG	1:CYS38:SG

Source organism

Pseudomonas aeruginosa

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 16.8 %, Completeness: 5.5 %, Completeness (bb): 1.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	5.5 % (112 of 2040)	5.5 % (63 of 1154)	5.5 % (49 of 886)
Backbone	1.9 % (18 of 939)	2.1 % (8 of 385)	1.8 % (10 of 554)
Sidechain	7.8 % (100 of 1275)	7.2 % (55 of 769)	8.9 % (45 of 506)
Aromatic	0.0 % (0 of 225)	0.0 % (0 of 114)	0.0 % (0 of 111)
Methyl	37.3 % (76 of 204)	37.3 % (38 of 102)	37.3 % (38 of 102)

1. entity

GDDYTAGKEY VELSSPVPVS QPGKIEVVEL FWYGCPHCYA FEPTIVPWSE KLPADVHFVR LPALFGGIWN VHGQMFLTLE SMGVEHDVHN AVFEAIHKEH KKLATPEEMA DFLAGKGVDK EKFLSTYNSF AIKGQMEKAK KLAMAYQVTG VPTMVVNGKY RFDIGSAGGP EETLKLADYL IEKERAAAKK

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	PaDsbA	[U-100% 13C; U-100% 15N]		2 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		10 %
6	DSS	natural abundance		1 mM

Protein Blocks Logo

Calculated from 10 models in PDB: 2MBU, Strand ID: A Detail

Release date

2014-11-09

Citation

The DsbA oxidoreductase from Pseudomonas aeruginosa binds ligands at a site alternate to other DsbAs
Rimmer, K., Mohanty, B., Headey, S.J., Vazirani, M., Shouldice, S.R., Morton, C., Martin, J.L., Simpson, J.S., Scanlon, M.J.
PLOS One

Related entities 1. PaDsbA, entity, : 1 : 1 : 6 : 117 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	PaDsbA	[U-100% 13C; U-100% 15N]		2 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		10 %
6	DSS	natural abundance		1 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	PaDsbA	[U-100% 13C; U-100% 15N]		2 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		10 %
6	DSS	natural abundance		1 mM

3 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	PaDsbA	[U-100% 13C; U-100% 15N]		2 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		10 %
6	DSS	natural abundance		1 mM

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	PaDsbA	[U-100% 13C; U-100% 15N]		2 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		10 %
6	DSS	natural abundance		1 mM

5 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	PaDsbA	[U-100% 13C; U-100% 15N]		2 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		10 %
6	DSS	natural abundance		1 mM

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	PaDsbA	[U-100% 13C; U-100% 15N]		2 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		10 %
6	DSS	natural abundance		1 mM

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	PaDsbA	[U-100% 13C; U-100% 15N]		2 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		10 %
6	DSS	natural abundance		1 mM

8 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	PaDsbA	[U-100% 13C; U-100% 15N]		2 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		10 %
6	DSS	natural abundance		1 mM

9 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	PaDsbA	[U-100% 13C; U-100% 15N]		2 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		10 %
6	DSS	natural abundance		1 mM

nullKeywords DsbA, oxidised, oxidoreductase, Pseudomonas aeruginosa