Structure of PDB 3a9w Chain A Binding Site BS01

Receptor Information

>3a9w Chain A (length=315) Species: 50339 (Thermoplasma volcanium)

MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSN
RDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAK
QHRVEKVVIPSTIGVFGPETPKNKVPSITITRPRTMFGVTKIAAELLGQY
YYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLA
PNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKI
KERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDD
MIDHISEKLGIEGKH

Ligand information

• Ligand ID: THR
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
• InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)C(O)C
  OpenEye OEToolkits 1.5.0: CC(C(C(=O)O)N)O
  CACTVS 3.341: C[CH](O)[CH](N)C(O)=O
  CACTVS 3.341: C[C@@H](O)[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: C[C@H]([C@@H](C(=O)O)N)O
• Formula: C4 H9 N O3
• Name: THREONINE
• ChEMBL: CHEMBL291747
• DrugBank: DB00156
• ZINC: ZINC000000895103
• PDB chain: 3a9w Chain A Residue 318

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3a9w Crystal Structure of Binary and Ternary Complexes of Archaeal UDP-galactose 4-Epimerase-like L-Threonine Dehydrogenase from Thermoplasma volcanium.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): S74 T112 F137 G177 T178 T179
• Binding residue (residue number reindexed from 1): S74 T112 F137 G177 T178 T179
• Annotation score: 5

Enzymatic activity

• 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:3a9w, PDBe:3a9w, PDBj:3a9w
• PDBsum: 3a9w
• PubMed: 22374996
• UniProt: Q97BK3