BMRB Entry 50013

Name: Assignment of 15N-labelled IMP13 metallo beta-lactamase bound to hydrolysed ertapenem
Published: 2020-03-19

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50013

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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:

Assignment of 15N-labelled IMP13 metallo beta-lactamase bound to hydrolysed ertapenem

Deposition date:

2019-09-11

Original release date:

2020-03-19

Authors:

Softley, Charlotte; Zak, Krzysztof; Bostock, Mark; Fino, Roberto; Zhou, Richard; Kolonko, Marta; Mejdi-Nitiu, Ramona; Meyer, Hannelore; Sattler, Michael; Popowicz, Grzegorz

Citation:

Citation: Softley, Charlotte; Zak, Krzysztof; Bostock, Mark; Fino, Roberto; Zhou, Richard; Kolonko, Marta; Mejdi-Nitiu, Ramona; Meyer, Hannelore; Sattler, Michael; Popowicz, Grzegorz. "Structure and molecular recognition mechanism of IMP-13 beta-lactamase" Antimicrobial Agents and Chemotherapy ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 228 residues, 25272.7907 Da.
entity_1RG, non-polymer, 477.531 Da.
entity_ZN, non-polymer, 65.409 Da.

Natural source:

Natural source: Common Name: Pseudomonas aeruginosa Taxonomy ID: 287 Superkingdom: Bacteria Kingdom: not available Genus/species: Pseudomonas aeruginosa

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pETM-11

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MGALPDLKIEKLEEGVFVHT SFEEVNGWGVVTKHGLVVLV NTDAYLIDTPFTATDTEKLV NWFVERGYEIKGTISSHFHS DSTGGIEWLNSQSIPTYASE LTNELLKKSGKVQAKYSFSE VSYWLVKNKIEVFYPGPGHT QDNLVVWLPESKILFGGCFI KPHGLGNLGDANLEAWPKSA KILMSKYGKAKLVVSSHSEK GDASLMKRTWEQALKGLKES KKTSSPSN

Data sets:

spectral_peak_list
- spectral_peak_list_1

Data type	Count
.	.

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	IMP13	1
2	ertapenem	2
3	zinc_1	3
4	zinc_2	3

Entities:

Entity 1, IMP13 228 residues - 25272.7907 Da.

1

MET

GLY

ALA

LEU

PRO

ASP

LEU

LYS

ILE

GLU

2

LYS

LEU

GLU

GLY

VAL

PHE

VAL

HIS

THR

3

SER

PHE

GLU

VAL

ASN

GLY

TRP

GLY

VAL

4

VAL

THR

LYS

HIS

GLY

LEU

VAL

LEU

VAL

5

ASN

THR

ASP

ALA

TYR

LEU

ILE

ASP

THR

PRO

6

PHE

THR

ALA

THR

ASP

THR

GLU

LYS

LEU

VAL

7

ASN

TRP

PHE

VAL

GLU

ARG

GLY

TYR

GLU

ILE

8

LYS

GLY

THR

ILE

SER

HIS

PHE

HIS

SER

9

ASP

SER

THR

GLY

ILE

GLU

TRP

LEU

ASN

10

SER

GLN

SER

ILE

PRO

THR

TYR

ALA

SER

GLU

11

LEU

THR

ASN

GLU

LEU

LYS

SER

GLY

12

LYS

VAL

GLN

ALA

LYS

TYR

SER

PHE

SER

GLU

13

VAL

SER

TYR

TRP

LEU

VAL

LYS

ASN

LYS

ILE

14

GLU

VAL

PHE

TYR

PRO

GLY

PRO

GLY

HIS

THR

15

GLN

ASP

ASN

LEU

VAL

TRP

LEU

PRO

GLU

16

SER

LYS

ILE

LEU

PHE

GLY

CYS

PHE

ILE

17

LYS

PRO

HIS

GLY

LEU

GLY

ASN

LEU

GLY

ASP

18

ALA

ASN

LEU

GLU

ALA

TRP

PRO

LYS

SER

ALA

19

LYS

ILE

LEU

MET

SER

LYS

TYR

GLY

LYS

ALA

20

LYS

LEU

VAL

SER

HIS

SER

GLU

LYS

21

GLY

ASP

ALA

SER

LEU

MET

LYS

ARG

THR

TRP

22

GLU

GLN

ALA

LEU

LYS

GLY

LEU

LYS

GLU

SER

23

LYS

THR

SER

PRO

SER

ASN

Entity 2, ertapenem - C22 H27 N3 O7 S - 477.531 Da.

1

1RG

Entity 3, zinc_1 - Zn - 65.409 Da.

1

ZN

Samples:

sample_1: IMP13, [U-100% 15N; U-100% 13C], 0.55 mM; HEPES 50 mM; NaCl 100 mM

sample_conditions_1: ionic strength: 0.15 M; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

CcpNmr Analysis v2.4, CCPN - chemical shift assignment

NMR spectrometers:

Bruker Avance 600 MHz