BMRB Entry 52235

Name: DNP ssNMR data of E.coli DHFR
Published: 2024-01-06

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52235

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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:

DNP ssNMR data of E.coli DHFR

Deposition date:

2023-12-06

Original release date:

2024-01-06

Authors:

Yi, Xu; McDermott, Ann

Citation:

Citation: Yi, Xu. "Contribution of protein conformational heterogeneity to NMR lineshapes at cryogenic temperatures" Proc. Natl. Acad. Sci. U.S.A. ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 159 residues, Formula weight is not available
entity_TOP, non-polymer, 290.318 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: purified from the natural source

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MISLIAALAVDRVIGMENAM PWNLPADLAWFKRNTLNKPV IMGRHTWESIGRPLPGRKNI ILSSQPGTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR

Data sets:

Data type

Count

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	E.coli DHFR	1
2	Trimethoprim	2

Entities:

Entity 1, E.coli DHFR 159 residues - Formula weight is not available

1

MET

ILE

SER

LEU

ILE

ALA

LEU

ALA

VAL

2

ASP

ARG

VAL

ILE

GLY

MET

GLU

ASN

ALA

MET

3

PRO

TRP

ASN

LEU

PRO

ALA

ASP

LEU

ALA

TRP

4

PHE

LYS

ARG

ASN

THR

LEU

ASN

LYS

PRO

VAL

5

ILE

MET

GLY

ARG

HIS

THR

TRP

GLU

SER

ILE

6

GLY

ARG

PRO

LEU

PRO

GLY

ARG

LYS

ASN

ILE

7

ILE

LEU

SER

GLN

PRO

GLY

THR

ASP

8

ARG

VAL

THR

TRP

VAL

LYS

SER

VAL

ASP

GLU

9

ALA

ILE

ALA

CYS

GLY

ASP

VAL

PRO

GLU

10

ILE

MET

VAL

ILE

GLY

ARG

VAL

TYR

11

GLU

GLN

PHE

LEU

PRO

LYS

ALA

GLN

LYS

LEU

12

TYR

LEU

THR

HIS

ILE

ASP

ALA

GLU

VAL

GLU

13

GLY

ASP

THR

HIS

PHE

PRO

ASP

TYR

GLU

PRO

14

ASP

TRP

GLU

SER

VAL

PHE

SER

GLU

PHE

15

HIS

ASP

ALA

ASP

ALA

GLN

ASN

SER

HIS

SER

16

TYR

CYS

PHE

GLU

ILE

LEU

GLU

ARG

Entity 2, Trimethoprim - C14 H18 N4 O3 - 290.318 Da.

1

TOP

Samples:

sample_1: E. coli DHFR, 13C, 15N-Ile, 5 mM; Trimethoprim 10 mM; D2O, [U-2H], 60%

sample_conditions_1: ionic strength: 0.22 M; pH: 7.5-8; pressure: 1 atm; temperature: 100-110 K

Experiments:

Name	Sample	Sample state	Sample conditions
NCOCX	sample_1	isotropic	sample_conditions_1

Software:

CcpNMR - data analysis

NMR spectrometers:

Bruker AVANCE III 600 MHz