PDBsum entry 3jwc

Oxidoreductase/oxidoreductase inhibitor

PDB id: 3jwc

Contents

Protein chains

165 a.a. *

Ligands

NDP ×2

EKB ×2

Waters ×116

* Residue conservation analysis

PDB id:

3jwc

Name:

Oxidoreductase/oxidoreductase inhibitor

Title:

Crystal structure of bacillus anthracis (y102f) dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-(3-(3,4,5- trimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (ucp120a)

Structure:

Dihydrofolate reductase. Chain: a, b. Engineered: yes. Mutation: yes

Source:

Bacillus anthracis. Organism_taxid: 1392. Gene: bas2083, ba_2237, dfra, gbaa2237, gbaa_2237. Expressed in: escherichia coli. Expression_system_taxid: 562.

Resolution:

2.57Å R-factor: 0.193 R-free: 0.230

Authors:

A.C.Anderson,J.M.Beierlein,N.G.Karri

Key ref:

J.M.Beierlein et al. Targeted mutations in bacillus anthracis dihydrofolat reductase condense complex structure-Activity relatio. J med chem, .

Date:

18-Sep-09 Release date: 29-Sep-10

Protein chains

Q81R22  (Q81R22_BACAN) -  Dihydrofolate reductase from Bacillus anthracis

Seq: 162 a.a.

Struc: 165 a.a.*

* PDB and UniProt seqs differ at 2 residue positions (black crosses)

Enzyme reactions

• Enzyme class: E.C.1.5.1.3 - dihydrofolate reductase.
• Pathway: Folate Coenzymes
• Reaction: (6S)-5,6,7,8-tetrahydrofolate + NADP⁺ = 7,8-dihydrofolate + NADPH + H⁺

(6S)-5,6,7,8-tetrahydrofolate + NADP(+) (Bound ligand (Het Group name = NDP) corresponds exactly) = 7,8-dihydrofolate + NADPH + H(+)

Molecule diagrams generated from .mol files obtained from the KEGG ftp site