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PDBsum entry 4aj4

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protein ligands Protein-protein interface(s) links
Oxidoreductase/inhibitor PDB id
4aj4
Jmol
Contents
Protein chains
331 a.a.
Ligands
MLI ×8
VAB ×4
Waters ×895
PDB id:
4aj4
Name: Oxidoreductase/inhibitor
Title: Rat ldha in complex with 4-((2-allylsulfanyl-1,3-benzothizol amino)-4-oxo-butanoic 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. Expression_system_taxid: 469008. Expression_system_variant: star.
Resolution:
1.90Å     R-factor:   0.197     R-free:   0.245
Authors: J.A.Tucker,C.Brassington,G.Hassall,M.Vogtherr,R.Ward,J.Tart,
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 DOI: 10.1021/jm201734r
Date:
15-Feb-12     Release date:   21-Mar-12    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chains
Pfam   ArchSchema ?
P04642  (LDHA_RAT) -  L-lactate dehydrogenase A chain
Seq:
Struc:
332 a.a.
331 a.a.
Key:    PfamA domain  Secondary structure  CATH domain

 Enzyme reactions 
   Enzyme class: E.C.1.1.1.27  - L-lactate dehydrogenase.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: (S)-lactate + NAD+ = pyruvate + NADH
(S)-lactate
Bound ligand (Het Group name = MLI)
matches with 62.50% similarity
+ NAD(+)
= pyruvate
+ NADH
Molecule diagrams generated from .mol files obtained from the KEGG ftp site
 Gene Ontology (GO) functional annotation 
  GO annot!
  Cellular component     cytoplasm   1 term 
  Biological process     oxidation-reduction process   16 terms 
  Biochemical function     catalytic activity     9 terms  

 

 
    reference    
 
 
DOI no: 10.1021/jm201734r 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.