BMRB Entry 27890

Name: BlaC in bound to clavulanic acid
Published: 2019-12-19

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27890

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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:

BlaC in bound to clavulanic acid

Deposition date:

2019-05-02

Original release date:

2019-12-19

Authors:

Elings, Wouter; Ubbink, Marcellus

Citation:

Citation: Elings, Wouter; Gaur, Anamika; Blok, Anneloes; Timmer, Monika; van Ingen, Hugo; Ubbink, Marcellus. "Beta-Lactamase of Mycobacterium tuberculosis Shows Dynamics in the Active Site That Increase upon Inhibitor Binding" Antimicrob. Agents. Chemother. 64, e02025-e02025 (2020).
PubMed: 31871087

Assembly members:

Assembly members:
BlaC, polymer, 266 residues, Formula weight is not available
entity_J01, non-polymer, 199.161 Da.

Natural source:

Natural source: Common Name: Mycobacterium tuberculosis Taxonomy ID: 1773 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
BlaC: GDLADRFAELERRYDARLGV YVPATGTTAAIEYRADERFA FCSTFKAPLVAAVLHQNPLT HLDKLITYTSDDIRSISPVA QQHVQTGMTIGQLCDAAIRY SDGTAANLLLADLGGPGGGT AAFTGYLRSLGDTVSRLDAE EPELNRDPPGDERDTTTPHA IALVLQQLVLGNALPPDKRA LLTDWMARNTTGAKRIRAGF PADWKVIDKTGTGDYGRAND IAVVWSPTGVPYVVAVMSDR AGGGYDAEPREALLAEAATC VAGVLA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
heteronucl_NOEs
- NOE_CLA_850
heteronucl_T1_relaxation
- T1_CLA_850
heteronucl_T2_relaxation
- T2_CLA_850
- CPMG_CLA_850
order_parameters
- order_parameter_list_CLA

Data type	Count
13C chemical shifts	237
15N chemical shifts	220
1H chemical shifts	220
T1 relaxation values	233
T2 relaxation values	441
heteronuclear NOE values	243
order parameters	182

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	BlaC	1
2	clavulanic acid	2

Entities:

Entity 1, BlaC 266 residues - Formula weight is not available

Ambler standardised numbering for class A beta-lactamases

1

GLY

ASP

LEU

ALA

ASP

ARG

PHE

ALA

GLU

LEU

2

GLU

ARG

TYR

ASP

ALA

ARG

LEU

GLY

VAL

3

TYR

VAL

PRO

ALA

THR

GLY

THR

ALA

4

ILE

GLU

TYR

ARG

ALA

ASP

GLU

ARG

PHE

ALA

5

PHE

CYS

SER

THR

PHE

LYS

ALA

PRO

LEU

VAL

6

ALA

VAL

LEU

HIS

GLN

ASN

PRO

LEU

THR

7

HIS

LEU

ASP

LYS

LEU

ILE

THR

TYR

THR

SER

8

ASP

ILE

ARG

SER

ILE

SER

PRO

VAL

ALA

9

GLN

HIS

VAL

GLN

THR

GLY

MET

THR

ILE

10

GLY

GLN

LEU

CYS

ASP

ALA

ILE

ARG

TYR

11

SER

ASP

GLY

THR

ALA

ASN

LEU

12

ALA

ASP

LEU

GLY

PRO

GLY

THR

13

ALA

PHE

THR

GLY

TYR

LEU

ARG

SER

LEU

14

GLY

ASP

THR

VAL

SER

ARG

LEU

ASP

ALA

GLU

15

GLU

PRO

GLU

LEU

ASN

ARG

ASP

PRO

GLY

16

ASP

GLU

ARG

ASP

THR

PRO

HIS

ALA

17

ILE

ALA

LEU

VAL

LEU

GLN

LEU

VAL

LEU

18

GLY

ASN

ALA

LEU

PRO

ASP

LYS

ARG

ALA

19

LEU

THR

ASP

TRP

MET

ALA

ARG

ASN

THR

20

THR

GLY

ALA

LYS

ARG

ILE

ARG

ALA

GLY

PHE

21

PRO

ALA

ASP

TRP

LYS

VAL

ILE

ASP

LYS

THR

22

GLY

THR

GLY

ASP

TYR

GLY

ARG

ALA

ASN

ASP

23

ILE

ALA

VAL

TRP

SER

PRO

THR

GLY

VAL

24

PRO

TYR

VAL

ALA

VAL

MET

SER

ASP

ARG

25

ALA

GLY

TYR

ASP

ALA

GLU

PRO

ARG

26

GLU

ALA

LEU

ALA

GLU

ALA

THR

CYS

27

VAL

ALA

GLY

VAL

LEU

ALA

Entity 2, clavulanic acid - C8 H9 N O5 - 199.161 Da.

1

J01

Samples:

sample_1: BlaC, [U-100% 13C; U-100% 15N], 0.4 mM; MES 94 mM; D2O, [U-2H], 6%; Clavulanic acid 186 mM

sample_conditions_1: pH: 6.4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCA	sample_1	isotropic	sample_conditions_1
Pseudo-3D NOE	sample_1	isotropic	sample_conditions_1
Pseudo-3D T1	sample_1	isotropic	sample_conditions_1
Pseudo-3D T2	sample_1	isotropic	sample_conditions_1
Pseudo-3D CPMG-RD	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v3.2, Bruker Biospin - collection, processing

CcpNmr_Analysis v2.4.0, CCPN - chemical shift assignment, peak picking

FuDa, Hansen, Yang, Feng, Zhou, Wiesner, Bai and Kay - data analysis

NMR spectrometers:

Bruker Avance 850 MHz