PDBsum entry 4aje

Oxidoreductase/inhibitor

PDB id: 4aje

Contents

Protein chains

327 a.a.

Ligands

2B4-MLI

MLI ×4

GOL ×3

2B4 ×3

Waters ×705

PDB id:

4aje

Name:

Oxidoreductase/inhibitor

Title:

Rat ldha in complex with 2-(4-bromophenoxy)propanedioic acid

Structure:

L-lactate dehydrogenase a chain. Chain: a, b, c, d. Synonym: ldh-a, ldh muscle subunit, ldh-m. Engineered: yes

Source:

Rattus norvegicus. Norway rat. Organism_taxid: 10116. Tissue: muscle. Expressed in: escherichia coli bl21(de3). Expression_system_taxid: 469008. Expression_system_variant: star.

Resolution:

2.35Å R-factor: 0.205 R-free: 0.272

Authors:

J.A.Tucker,C.Brassington,G.Hassall,M.Vogtherr,R.Ward,J.Tart,G.Davies, S.Pearson

Key ref:

R.A.Ward et al. (2012). Design and synthesis of novel lactate dehydrogenase A inhibitors by fragment-based lead generation. J Med Chem, 55, 3285-3306. PubMed id: 22417091

Date:

16-Feb-12 Release date: 21-Mar-12

Protein chains

P04642  (LDHA_RAT) -  L-lactate dehydrogenase A chain from Rattus norvegicus

Seq: 332 a.a.

Struc: 327 a.a.

Enzyme reactions

• Enzyme class: E.C.1.1.1.27 - L-lactate dehydrogenase.
• Reaction: (S)-lactate + NAD⁺ = pyruvate + NADH + H⁺

(S)-lactate (Bound ligand (Het Group name = 2B4) matches with 40.00% similarity) + NAD(+) = pyruvate + NADH + H(+)

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

reference

J Med Chem 55:3285-3306 (2012)

PubMed id: 22417091

Design and synthesis of novel lactate dehydrogenase A inhibitors by fragment-based lead generation.

R.A.Ward, C.Brassington, A.L.Breeze, A.Caputo, S.Critchlow, G.Davies, L.Goodwin, G.Hassall, R.Greenwood, G.A.Holdgate, M.Mrosek, R.A.Norman, S.Pearson, J.Tart, J.A.Tucker, M.Vogtherr, D.Whittaker, J.Wingfield, J.Winter, K.Hudson.

ABSTRACT

No abstract given.