BMRB Entry 7199

Name: 1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim.
Published: 2008-11-11

BMRB Entry DOI: doi:10.13018/BMR7199

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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:

1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim.

Deposition date:

2006-06-28

Original release date:

2008-11-11

Authors:

Morgan, W.; Birdsall, B.; Nieto, P.; Gargaro, A.; Feeney, J.

Citation:

Citation: Morgan, W.; Birdsall, B.; Nieto, P.; Gargaro, A.; Feeney, J.. "1H/15N HSQC NMR studies of ligand carboxylate group interactions with arginine residues in complexes of brodimoprim analogues and Lactobacillus casei dihydrofolate reductase" Biochemistry 38, 2127-2134 (1999).
PubMed: 10026296

Assembly members:

Assembly members:
dihydrofolate reductase, polymer, 162 residues, Formula weight is not available
brodimoprim-4,6-carboxylate, non-polymer, Formula weight is not available

Natural source:

Natural source: Common Name: Lactobacillus casei Taxonomy ID: 1582 Superkingdom: Eubacteria Kingdom: not available Genus/species: Lactobacillus casei

Experimental source:

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
dihydrofolate reductase: TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA

Data sets:

assigned_chemical_shifts
- chem_shift_list_1

Data type	Count
15N chemical shifts	151
1H chemical shifts	151

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	dihydrofolate reductase	1
2	brodimoprim-4,6-dicarboxylate	2

Entities:

Entity 1, dihydrofolate reductase 162 residues - Formula weight is not available

1

THR

ALA

PHE

LEU

TRP

ALA

GLN

ASP

ARG

ASP

2

GLY

LEU

ILE

GLY

LYS

ASP

GLY

HIS

LEU

PRO

3

TRP

HIS

LEU

PRO

ASP

LEU

HIS

TYR

PHE

4

ARG

ALA

GLN

THR

VAL

GLY

LYS

ILE

MET

VAL

5

VAL

GLY

ARG

THR

TYR

GLU

SER

PHE

PRO

6

LYS

ARG

PRO

LEU

PRO

GLU

ARG

THR

ASN

VAL

7

VAL

LEU

THR

HIS

GLN

GLU

ASP

TYR

GLN

ALA

8

GLN

GLY

ALA

VAL

HIS

ASP

VAL

ALA

9

ALA

VAL

PHE

ALA

TYR

ALA

LYS

GLN

HIS

PRO

10

ASP

GLN

GLU

LEU

VAL

ILE

ALA

GLY

ALA

11

GLN

ILE

PHE

THR

ALA

PHE

LYS

ASP

VAL

12

ASP

THR

LEU

VAL

THR

ARG

LEU

ALA

GLY

13

SER

PHE

GLU

GLY

ASP

THR

LYS

MET

ILE

PRO

14

LEU

ASN

TRP

ASP

PHE

THR

LYS

VAL

SER

15

SER

ARG

THR

VAL

GLU

ASP

THR

ASN

PRO

ALA

16

LEU

THR

HIS

THR

TYR

GLU

VAL

TRP

GLN

LYS

17

LYS

ALA

Entity 2, brodimoprim-4,6-dicarboxylate 1 residues - . - Formula weight is not available

1

Bdm-4-6

Samples:

sample_1: dihydrofolate reductase, [U-15N], 1 mM; brodimoprim-4,6-carboxylate mM; potassium phosphate 50 mM; potassium chloride 100 mM

conditions_1: pH*: 6.5

Experiments:

Name	Sample	Sample state	Sample conditions
unknown	sample_1	isotropic	conditions_1

Software:

No software information available

NMR spectrometers:

unknown unknown 0 MHz

BMRB	17125 17310 17311 3524 3525 4262 5396 7196 7197 7198 7200
PDB	1AO8 1BZF 1DIS 1DIU 1LUD 2HM9 2HQP 2L28 2LF1 3DFR
DBJ	BAI41869
EMBL	CAR87293 CAR90253
GB	AAA25237 AER64174 AGP71178 AGP74091 EDY98474
PRF	0309272A 1107232A
REF	WP_005686414 WP_005689288 WP_014569635 WP_033573062 YP_003171144
SP	P00381
AlphaFold	P00381