BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 4262

Title: NMR SOLUTION STRUCTURE AND DYNAMICS OF THE COMPLEX OF LACTOBACILLUS CASEI DIHYDROFOLATE REDUCTASE WITH THE NEW LIPOPHILIC ANTIFOLATE DRUG TRIMETREXATE

Authors: POLSHAKOV, V.; BIRDSALL, B.; FRENKIEL, T.; GARGARO, A.; FEENEY, J.

Citation: POLSHAKOV, V.; BIRDSALL, B.; FRENKIEL, T.; GARGARO, A.; FEENEY, J.. "Structure and dynamics in solution of the complex of Lactobillus casei dihydrofolate reductase with the new lipophilic antifolate drug trimetrexate""  Protein Sci. 8, 467-481 (1999).

Assembly members:
DIHYDROFOLATE REDUCTASE, polymer, 162 residues, 18300 Da.
TMQ, non-polymer, 370.426 Da.

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

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
DIHYDROFOLATE REDUCTASE: TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA

Data sets:
Data typeCount
1H chemical shifts1082
15N chemical shifts168

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1DIHYDROFOLATE REDUCTASE1
2TRIMETREXATE2

Entities:

Entity 1, DIHYDROFOLATE REDUCTASE 162 residues - 18300 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, TRIMETREXATE - C19 H24 N5 O3 - 370.426 Da.

1   TMQ

Samples:

sample_1: DIHYDROFOLATE REDUCTASE, [U-15N], 1.0 – 4.0 mM; potassium phosphate 50 mM; TRIMETREXATE1.0 – 4.0 mM

sample_2: DIHYDROFOLATE REDUCTASE1.0 – 4.0 mM; potassium phosphate 50 mM; TRIMETREXATE1.0 – 4.0 mM

sample_cond_1: pH: 6.5; temperature: 308 K; ionic strength: 550 mM; pressure: 1 atm

Experiments:

NameSampleSample stateSample conditions
DQF-COSYnot availablenot availablesample_cond_1
NOESYnot availablenot availablesample_cond_1
ROESYnot availablenot availablesample_cond_1
HNHAnot availablenot availablesample_cond_1
HNHBnot availablenot availablesample_cond_1
HSQCnot availablenot availablesample_cond_1
3D-1H/15N-TOCSY-HMQCnot availablenot availablesample_cond_1
3D-1H/ 15N-ROESY-HMQCnot availablenot availablesample_cond_1
3D-1H/15N-NOESY-HMQCnot availablenot availablesample_cond_1
1D-NOE DIFFERENCEnot availablenot availablesample_cond_1

Software:

No software information available

NMR spectrometers:

  • VARIAN UNITY 600 MHz

Related Database Links:

BMRB 17125 17310 17311 3524 3525
PDB
DBJ BAI41869
EMBL CAR87293 CAR90253 CDN23977
GB AAA25237 AER64174 AGP71178 AGP74091 EDY98474
PRF 0309272A 1107232A
REF WP_005686414 WP_005689288 WP_014569635 WP_033573062 WP_047676754
SP P00381