BMRB Entry 19664

Name: Structure of EcDsbA-sulfonamide complex
Published: 2017-02-02

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PDB ID: 2ndo
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19664
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Structure of EcDsbA-sulfonamide complex

Deposition date:

2013-12-08

Original release date:

2017-02-02

Authors:

Williams, Martin; Mohanty, Biswaranjan; Doak, Bradley; Vazirani, Mansha; Bermel, Wolfgang; Chalmers, David; Simpson, Jamie; King, Glenn; Mobli, Mehdi; Scanlon, Martin

Citation:

Citation: Mohanty, Biswaranjan; Williams, Martin; Mohanty, Biswaranjan; Williams, Martin. "Structure of EcDsbA-sulfonamide complex" .

Assembly members:

Assembly members:
EcDsbA, polymer, 188 residues, 21026.014 Da.
2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, non-polymer, 403.192 Da.

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-21

Entity Sequences (FASTA):

Entity Sequences (FASTA):
EcDsbA: AQYEDGKQYTTLEKPVAGAP QVLEFFSFFCPHCYQFEEVL HISDNVKKKLPEGVKMTKYH VNFMGGDLGKDLTQAWAVAM ALGVEDKVTVPLFEGVQKTQ TIRSASDIRDVFINAGIKGE EYDAAWNSFVVKSLVAQQEK AAADVQLRGVPAMFVNGKYQ LNPQGMDTSNMDVFVQQYAD TVKYLSEK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	106
1H chemical shifts	315

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	EcDsbA	1
2	sulfonamide	2

Entities:

Entity 1, EcDsbA 188 residues - 21026.014 Da.

1

ALA

GLN

TYR

GLU

ASP

GLY

LYS

GLN

TYR

THR

2

THR

LEU

GLU

LYS

PRO

VAL

ALA

GLY

ALA

PRO

3

GLN

VAL

LEU

GLU

PHE

SER

PHE

CYS

4

PRO

HIS

CYS

TYR

GLN

PHE

GLU

VAL

LEU

5

HIS

ILE

SER

ASP

ASN

VAL

LYS

LEU

6

PRO

GLU

GLY

VAL

LYS

MET

THR

LYS

TYR

HIS

7

VAL

ASN

PHE

MET

GLY

ASP

LEU

GLY

LYS

8

ASP

LEU

THR

GLN

ALA

TRP

ALA

VAL

ALA

MET

9

ALA

LEU

GLY

VAL

GLU

ASP

LYS

VAL

THR

VAL

10

PRO

LEU

PHE

GLU

GLY

VAL

GLN

LYS

THR

GLN

11

THR

ILE

ARG

SER

ALA

SER

ASP

ILE

ARG

ASP

12

VAL

PHE

ILE

ASN

ALA

GLY

ILE

LYS

GLY

GLU

13

GLU

TYR

ASP

ALA

TRP

ASN

SER

PHE

VAL

14

VAL

LYS

SER

LEU

VAL

ALA

GLN

GLU

LYS

15

ALA

ASP

VAL

GLN

LEU

ARG

GLY

VAL

16

PRO

ALA

MET

PHE

VAL

ASN

GLY

LYS

TYR

GLN

17

LEU

ASN

PRO

GLN

GLY

MET

ASP

THR

SER

ASN

18

MET

ASP

VAL

PHE

VAL

GLN

TYR

ALA

ASP

19

THR

VAL

LYS

TYR

LEU

SER

GLU

LYS

Entity 2, sulfonamide - 403.192 Da.

1

SFQ

Samples:

sample_1: EcDsbA, [U-100% 13C; U-100% 15N], 0.4 mM; sulfonamide 1.5 mM; D2O, [U-100% 2H], 100%

sample_conditions_1: ionic strength: 50 mM; pH: 6.8; pressure: 1 atm; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_1	isotropic	sample_conditions_1

Software:

CARA, Keller and Wuthrich - chemical shift assignment

TOPSPIN v3.2, Bruker Biospin - collection

HADDOCK v2.1, Alexandre Bonvin - structure solution

NMR spectrometers:

Bruker Avance 900 MHz
Bruker Avance 800 MHz
Bruker Avance 600 MHz