BMRB Entry 50945

Name: Metallo-b-lactamase inhibitor phosphonamidate monoesters
Published: 2022-03-02

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50945

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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:

Metallo-b-lactamase inhibitor phosphonamidate monoesters

Deposition date:

2021-05-19

Original release date:

2022-03-02

Authors:

Palica, Katarzyna; Voracova, Manuela; Skagseth, Susann; Andersson Rasmussen, Anna; Schroder Leiros, Hanna-Kirsti; Andersson, Hanna; Erdelyi, Mate

Citation:

Citation: Palica, Katarzyna; Voracova, Manuela; Skagseth, Susann; Andersson Rasmussen, Anna; Allander, Lisa; Hubert, Madlen; Sandegren, Linus; Schroder Leiros, Hanna-Kirstirep; Andersson, Hanna; Erdelyi, Mate. "Metallo-b-lactamase inhibitor phosphonamidate monoesters" ACS Omega 7, 4550-4562 (2022).
PubMed: 35155946

Assembly members:

Assembly members:
entity_1, polymer, 235 residues, Formula weight is not available

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: obtained from a collaborator Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GQQMETGDQRFGDLVFRQLA PNVWQHTSYLDMPGFGAVAS NGLIVRDGGRVLVVDTAWTD DQTAQILNWIKQEINLPVAL AVVTHAHQDKMGGMDALHAA GIATYANALSNQLAPQEGMV AAQHSLTFAANGWVEPATAP NFGPLKVFYPGPGHTSDNIT VGIDGTDIAFGGCLIKDSKA KSLGNLGDADTEHYAASARA FGAAFPKASMIVMSHSAPDS RAAITHTARMADKLR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	648
15N chemical shifts	206
1H chemical shifts	206

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	NDM-1	1

Entities:

Entity 1, NDM-1 235 residues - Formula weight is not available

1

GLY

GLN

MET

GLU

THR

GLY

ASP

GLN

ARG

2

PHE

GLY

ASP

LEU

VAL

PHE

ARG

GLN

LEU

ALA

3

PRO

ASN

VAL

TRP

GLN

HIS

THR

SER

TYR

LEU

4

ASP

MET

PRO

GLY

PHE

GLY

ALA

VAL

ALA

SER

5

ASN

GLY

LEU

ILE

VAL

ARG

ASP

GLY

ARG

6

VAL

LEU

VAL

ASP

THR

ALA

TRP

THR

ASP

7

ASP

GLN

THR

ALA

GLN

ILE

LEU

ASN

TRP

ILE

8

LYS

GLN

GLU

ILE

ASN

LEU

PRO

VAL

ALA

LEU

9

ALA

VAL

THR

HIS

ALA

HIS

GLN

ASP

LYS

10

MET

GLY

MET

ASP

ALA

LEU

HIS

ALA

11

GLY

ILE

ALA

THR

TYR

ALA

ASN

ALA

LEU

SER

12

ASN

GLN

LEU

ALA

PRO

GLN

GLU

GLY

MET

VAL

13

ALA

GLN

HIS

SER

LEU

THR

PHE

ALA

14

ASN

GLY

TRP

VAL

GLU

PRO

ALA

THR

ALA

PRO

15

ASN

PHE

GLY

PRO

LEU

LYS

VAL

PHE

TYR

PRO

16

GLY

PRO

GLY

HIS

THR

SER

ASP

ASN

ILE

THR

17

VAL

GLY

ILE

ASP

GLY

THR

ASP

ILE

ALA

PHE

18

GLY

CYS

LEU

ILE

LYS

ASP

SER

LYS

ALA

19

LYS

SER

LEU

GLY

ASN

LEU

GLY

ASP

ALA

ASP

20

THR

GLU

HIS

TYR

ALA

SER

ALA

ARG

ALA

21

PHE

GLY

ALA

PHE

PRO

LYS

ALA

SER

MET

22

ILE

VAL

MET

SER

HIS

SER

ALA

PRO

ASP

SER

23

ARG

ALA

ILE

THR

HIS

THR

ALA

ARG

MET

24

ALA

ASP

LYS

LEU

ARG

Samples:

sample_1: NDM-1, [U-100% 13C; U-100% 15N], 0.5 mM

sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1

Software:

CcpNMR - chemical shift assignment

qMDD - processing

NMRPipe - processing

NMR spectrometers:

Bruker AVANCE III 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks