Structure of PDB 3a4v Chain A Binding Site BS02

Receptor Information

>3a4v Chain A (length=311) Species: 50339 (Thermoplasma volcanium)

MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSN
RDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAK
QHRVEKVVIPSTIGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQY
YYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLA
PNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKI
KERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDD
MIDHISEKLGI

Ligand information

• Ligand ID: PYR
• InChI: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
• InChIKey: LCTONWCANYUPML-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CC(=O)C(O)=O
  OpenEye OEToolkits 1.7.6: CC(=O)C(=O)O
  ACDLabs 12.01: O=C(C(=O)O)C
• Formula: C3 H4 O3
• Name: PYRUVIC ACID
• ChEMBL: CHEMBL1162144
• DrugBank: DB00119
• ZINC: ZINC000001532517
• PDB chain: 3a4v Chain A Residue 6450

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3a4v Crystal Structure of Binary and Ternary Complexes of Archaeal UDP-galactose 4-Epimerase-like L-Threonine Dehydrogenase from Thermoplasma volcanium.
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): S74 Y137 T178 T179 W273
• Binding residue (residue number reindexed from 1): S74 Y137 T178 T179 W273
• Annotation score: 1
• Binding affinity: MOAD: Ki=23.2mM

Enzymatic activity

• Catalytic site (original residue number in PDB): T112 Y137 K141
• Catalytic site (residue number reindexed from 1): T112 Y137 K141
• Enzyme Commision number: 1.1.1.103: L-threonine 3-dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008743 L-threonine 3-dehydrogenase activity

Biological Process

• GO:0006567 threonine catabolic process

External links

• PDB: RCSB:3a4v, PDBe:3a4v, PDBj:3a4v
• PDBsum: 3a4v
• PubMed: 22374996
• UniProt: Q97BK3