Structure of PDB 5va8 Chain A Binding Site BS02

Receptor Information

>5va8 Chain A (length=261) Species: 391038 (Paraburkholderia phymatum STM815)

HHMDLGIAGKSALVCAASKGLGRGCAEALAAEGVNVTIVARTPETLDATA
AAIRANAGVDVQAVACDITTPEGRAAALAACPQPDILVNNAGGPPPGDFR
NFTHDDWIRALEANMLTPIELIRATIDGMISRGFGRVVNITSSSVKAPID
VLGLSNGARSGLTGFIAGVARKVAPNGVTINNLLPGIFDTDRIAVTFDAA
AKAQNISVDEARKQRMATIPARRFGTPDEFGRACAFLCSVHAGYITGQNW
LIDGGAYPGTY

Ligand information

• Ligand ID: TCE
• InChI: InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
• InChIKey: PZBFGYYEXUXCOF-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OC(=O)CCP(CCC(O)=O)CCC(O)=O
  OpenEye OEToolkits 1.5.0: C(CP(CCC(=O)O)CCC(=O)O)C(=O)O
  ACDLabs 10.04: O=C(O)CCP(CCC(=O)O)CCC(=O)O
• Formula: C9 H15 O6 P
• Name: 3,3',3''-phosphanetriyltripropanoic acid;
  3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
• ChEMBL: CHEMBL171512
• ZINC: ZINC000002517013
• PDB chain: 5va8 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5va8 Crystal Structure of Short-chain dehydrogenase/reductase SDR from Burkholderia phymatum in complex with NADP
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): S140 S141 I147 L150 S153 R157 G184 T194
• Binding residue (residue number reindexed from 1): S142 S143 I149 L152 S155 R159 G186 T196
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S140 R157
• Catalytic site (residue number reindexed from 1): S142 R159

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding

External links

• PDB: RCSB:5va8, PDBe:5va8, PDBj:5va8
• PDBsum: 5va8
• UniProt: B2JE32