BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 7196

Title: 1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim   PubMed: 10026296

Deposition date: 2006-06-28 Original release date: 2008-11-11

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

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).

Assembly members:
dihydrofolate reductase, polymer, 162 residues, 454.439 Da.
MTX, non-polymer, 454.439 Da.

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

Experimental source:   Production method: recombinant technology

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

Data sets:
Data typeCount
15N chemical shifts151
1H chemical shifts152

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1dihydrofolate reductase1
2METHOTREXATE2

Entities:

Entity 1, dihydrofolate reductase 162 residues - 454.439 Da.

1   THRALAPHELEUTRPALAGLNASPARGASP
2   GLYLEUILEGLYLYSASPGLYHISLEUPRO
3   TRPHISLEUPROASPASPLEUHISTYRPHE
4   ARGALAGLNTHRVALGLYLYSILEMETVAL
5   VALGLYARGARGTHRTYRGLUSERPHEPRO
6   LYSARGPROLEUPROGLUARGTHRASNVAL
7   VALLEUTHRHISGLNGLUASPTYRGLNALA
8   GLNGLYALAVALVALVALHISASPVALALA
9   ALAVALPHEALATYRALALYSGLNHISPRO
10   ASPGLNGLULEUVALILEALAGLYGLYALA
11   GLNILEPHETHRALAPHELYSASPASPVAL
12   ASPTHRLEULEUVALTHRARGLEUALAGLY
13   SERPHEGLUGLYASPTHRLYSMETILEPRO
14   LEUASNTRPASPASPPHETHRLYSVALSER
15   SERARGTHRVALGLUASPTHRASNPROALA
16   LEUTHRHISTHRTYRGLUVALTRPGLNLYS
17   LYSALA

Entity 2, METHOTREXATE - C20 H22 N8 O5 - 454.439 Da.

1   MTX

Samples:

sample_1: dihydrofolate reductase 1 mM; potassium phosphate 50 mM; potassium chloride 100 mM

conditions_1: pH*: 6.5 M

Experiments:

NameSampleSample stateSample conditions
unknownsample_1isotropicconditions_1

Software:

No software information available

NMR spectrometers:

  • unknown unknown 0 MHz

Related Database Links:

BMRB 17125 17310 17311 3524 3525 4262 5396 7197 7198 7199 7200
PDB
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

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