PDBsum entry 3srs

Oxidoreductase/oxidoreductase inhibitor

PDB id: 3srs

Contents

Protein chain

157 a.a.

Ligands

M23

NAP

Waters ×109

PDB id:

3srs

Name:

Oxidoreductase/oxidoreductase inhibitor

Title:

S. Aureus dihydrofolate reductase complexed with novel 7-aryl-2,4- diaminoquinazolines

Structure:

Dihydrofolate reductase. Chain: x. Synonym: dhfr. Engineered: yes

Source:

Staphylococcus aureus. Organism_taxid: 1280. Gene: fola. Expressed in: escherichia coli. Expression_system_taxid: 562.

Resolution:

1.70Å R-factor: 0.190 R-free: 0.222

Authors:

M.Hilgers

Key ref:

X.Li et al. (2011). Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines. Bioorg Med Chem Lett, 21, 5171-5176. PubMed id: 21831637

Date:

07-Jul-11 Release date: 31-Aug-11

Protein chain

P0A017  (DYR_STAAU) -  Dihydrofolate reductase from Staphylococcus aureus

Seq: 159 a.a.

Struc: 157 a.a.

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 = NAP) corresponds exactly) = 7,8-dihydrofolate + NADPH + H(+)

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

reference

Bioorg Med Chem Lett 21:5171-5176 (2011)

PubMed id: 21831637

Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.

X.Li, M.Hilgers, M.Cunningham, Z.Chen, M.Trzoss, J.Zhang, L.Kohnen, T.Lam, C.Creighton, K.G C, K.Nelson, B.Kwan, M.Stidham, V.Brown-Driver, K.J.Shaw, J.Finn.

ABSTRACT

No abstract given.