BMRB Entry 19413

Name: KpDsbA
Published: 2013-12-09

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PDB ID: 2mbs
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19413
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

KpDsbA

Deposition date:

2013-08-03

Original release date:

2013-12-09

Authors:

Kurth, Fabian; Rimmer, Kieran; Premkumar, Lakshmanane; Mohanty, Biswaranjan; Duprez, Wilko; Halili, Maria; Shouldice, Stephen; Heras, Begona; Fairlie, David; Scanlon, Martin; Martin, Jennifer

Citation:

Citation: Kurth, Fabian; Rimmer, Kieran; Premkumar, Lakshmanane; Mohanty, Biswaranjan; Duprez, Wilko; Halili, Maria; Shouldice, Stephen; Heras, Begona; Fairlie, David; Scanlon, Martin; Martin, Jennifer. "Comparative Sequence, Structure and Redox Analyses of Klebsiella pneumoniae DsbA Show That Anti-Virulence Target DsbA Enzymes Fall into Distinct Classes" PLOS One 8, e80210-e80210 (2013).
PubMed: 24244651

Assembly members:

Assembly members:
entity, polymer, 190 residues, 21164.180 Da.

Natural source:

Natural source: Common Name: Klebsiella pneumoniae Taxonomy ID: 573 Superkingdom: Bacteria Kingdom: not available Genus/species: Klebsiella pneumoniae

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pMCSG-KpDsbA

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: SNAQITDGKQYITLDKPIAG EPQVLEFFSFYCPHCYQFEE VLHVSDNVRQKLPEGTKMTK YHVEFLGPLGKDLTQAWAVA IALGVEDKITAPMFEAVQKT QTVQSVADIRKVFVDAGVKG EDYDAAWNSFVVKSLVAQQE KAAADLQLQGVPAMYVNGKY QLNPQGMDTSNMDVFVAQYA DTVKQLVEKK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	1242
13C chemical shifts	596
15N chemical shifts	185

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	KpDsbA	1

Entities:

Entity 1, KpDsbA 190 residues - 21164.180 Da.

1	SER	ASN	ALA	GLN	ILE	THR	ASP	GLY	LYS	GLN
2	TYR	ILE	THR	LEU	ASP	LYS	PRO	ILE	ALA	GLY
3	GLU	PRO	GLN	VAL	LEU	GLU	PHE	PHE	SER	PHE
4	TYR	CYS	PRO	HIS	CYS	TYR	GLN	PHE	GLU	GLU
5	VAL	LEU	HIS	VAL	SER	ASP	ASN	VAL	ARG	GLN
6	LYS	LEU	PRO	GLU	GLY	THR	LYS	MET	THR	LYS
7	TYR	HIS	VAL	GLU	PHE	LEU	GLY	PRO	LEU	GLY
8	LYS	ASP	LEU	THR	GLN	ALA	TRP	ALA	VAL	ALA
9	ILE	ALA	LEU	GLY	VAL	GLU	ASP	LYS	ILE	THR
10	ALA	PRO	MET	PHE	GLU	ALA	VAL	GLN	LYS	THR
11	GLN	THR	VAL	GLN	SER	VAL	ALA	ASP	ILE	ARG
12	LYS	VAL	PHE	VAL	ASP	ALA	GLY	VAL	LYS	GLY
13	GLU	ASP	TYR	ASP	ALA	ALA	TRP	ASN	SER	PHE
14	VAL	VAL	LYS	SER	LEU	VAL	ALA	GLN	GLN	GLU
15	LYS	ALA	ALA	ALA	ASP	LEU	GLN	LEU	GLN	GLY
16	VAL	PRO	ALA	MET	TYR	VAL	ASN	GLY	LYS	TYR
17	GLN	LEU	ASN	PRO	GLN	GLY	MET	ASP	THR	SER
18	ASN	MET	ASP	VAL	PHE	VAL	ALA	GLN	TYR	ALA
19	ASP	THR	VAL	LYS	GLN	LEU	VAL	GLU	LYS	LYS

Samples:

sample_1: KpDsbA, [U-100% 13C; U-100% 15N], 1.2 mM; sodium phosphate 50 mM; EDTA 2 mM; sodium azide 0.02%; D2O, [U-100% 2H], 10%; DSS 1 mM

sample_conditions_1: temperature: 303 K; pH: 6.5; pressure: 1 atm

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1

Software:

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

OPALp, Luginbuhl, Guntert, Billeter and Wuthrich - refinement

UNIO, Herrmann, Guntert and Wuthrich - chemical shift assignment

NMR spectrometers:

Bruker Avance 800 MHz
Bruker Avance 600 MHz
Bruker Avance 500 MHz

PDB	2MBS 4MCU
DBJ	BAH60942 BAS37964
EMBL	CCI74364 CCM84681 CCM90112 CCM96339 CCN32282
GB	ABR79549 ACI08793 ADC60925 AEK00649 AEW58717
REF	WP_004146224 WP_008807917 WP_009309719 WP_009484253 WP_016531304

1	SER	ASN	ALA	GLN	ILE	THR	ASP	GLY	LYS	GLN
2	TYR	ILE	THR	LEU	ASP	LYS	PRO	ILE	ALA	GLY
3	GLU	PRO	GLN	VAL	LEU	GLU	PHE	PHE	SER	PHE
4	TYR	CYS	PRO	HIS	CYS	TYR	GLN	PHE	GLU	GLU
5	VAL	LEU	HIS	VAL	SER	ASP	ASN	VAL	ARG	GLN
6	LYS	LEU	PRO	GLU	GLY	THR	LYS	MET	THR	LYS
7	TYR	HIS	VAL	GLU	PHE	LEU	GLY	PRO	LEU	GLY
8	LYS	ASP	LEU	THR	GLN	ALA	TRP	ALA	VAL	ALA
9	ILE	ALA	LEU	GLY	VAL	GLU	ASP	LYS	ILE	THR
10	ALA	PRO	MET	PHE	GLU	ALA	VAL	GLN	LYS	THR
11	GLN	THR	VAL	GLN	SER	VAL	ALA	ASP	ILE	ARG
12	LYS	VAL	PHE	VAL	ASP	ALA	GLY	VAL	LYS	GLY
13	GLU	ASP	TYR	ASP	ALA	ALA	TRP	ASN	SER	PHE
14	VAL	VAL	LYS	SER	LEU	VAL	ALA	GLN	GLN	GLU
15	LYS	ALA	ALA	ALA	ASP	LEU	GLN	LEU	GLN	GLY
16	VAL	PRO	ALA	MET	TYR	VAL	ASN	GLY	LYS	TYR
17	GLN	LEU	ASN	PRO	GLN	GLY	MET	ASP	THR	SER
18	ASN	MET	ASP	VAL	PHE	VAL	ALA	GLN	TYR	ALA
19	ASP	THR	VAL	LYS	GLN	LEU	VAL	GLU	LYS	LYS

1	SER	ASN	ALA	GLN	ILE	THR	ASP	GLY	LYS	GLN
2	TYR	ILE	THR	LEU	ASP	LYS	PRO	ILE	ALA	GLY
3	GLU	PRO	GLN	VAL	LEU	GLU	PHE	PHE	SER	PHE
4	TYR	CYS	PRO	HIS	CYS	TYR	GLN	PHE	GLU	GLU
5	VAL	LEU	HIS	VAL	SER	ASP	ASN	VAL	ARG	GLN
6	LYS	LEU	PRO	GLU	GLY	THR	LYS	MET	THR	LYS
7	TYR	HIS	VAL	GLU	PHE	LEU	GLY	PRO	LEU	GLY
8	LYS	ASP	LEU	THR	GLN	ALA	TRP	ALA	VAL	ALA
9	ILE	ALA	LEU	GLY	VAL	GLU	ASP	LYS	ILE	THR
10	ALA	PRO	MET	PHE	GLU	ALA	VAL	GLN	LYS	THR
11	GLN	THR	VAL	GLN	SER	VAL	ALA	ASP	ILE	ARG
12	LYS	VAL	PHE	VAL	ASP	ALA	GLY	VAL	LYS	GLY
13	GLU	ASP	TYR	ASP	ALA	ALA	TRP	ASN	SER	PHE
14	VAL	VAL	LYS	SER	LEU	VAL	ALA	GLN	GLN	GLU
15	LYS	ALA	ALA	ALA	ASP	LEU	GLN	LEU	GLN	GLY
16	VAL	PRO	ALA	MET	TYR	VAL	ASN	GLY	LYS	TYR
17	GLN	LEU	ASN	PRO	GLN	GLY	MET	ASP	THR	SER
18	ASN	MET	ASP	VAL	PHE	VAL	ALA	GLN	TYR	ALA
19	ASP	THR	VAL	LYS	GLN	LEU	VAL	GLU	LYS	LYS