Structure of PDB 4ce5 Chain B Binding Site BS01

Receptor Information

>4ce5 Chain B (length=325) Species: 33178 (Aspergillus terreus)

MASMDKVFAGYAARQAILESTETTNPFAKGIAWVEGELVPLAEARIPLLD
QGFMHSDLTYDVPSVWDGRFFRLDDHITRLEASCTKLRLRLPLPRDQVKQ
ILVEMVAKSGIRDAFVELIVTRGLKGVRGTRPEDIVNNLYMFVQPYVWVM
EPDMQRVGGSAVVARTVRRVPPGAIDPTVKNLQWGDLVRGMFEAADRGAT
YPFLTDGDAHLTEGSGFNIVLVKDGVLYTPDRGVLQGVTRKSVINAAEAF
GIEVRVEFVPVELAYRCDEIFMCTTAGGIMPITTLDGMPVNGGQIGPITK
KIWDGYWAMHYDAAYSFEIDYNERN

Ligand information

• Ligand ID: PLP
• InChI: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
• InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
  OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
  ACDLabs 10.04: O=P(O)(O)OCc1cnc(c(O)c1C=O)C
• Formula: C8 H10 N O6 P
• Name: PYRIDOXAL-5'-PHOSPHATE;
  VITAMIN B6 Phosphate
• ChEMBL: CHEMBL82202
• DrugBank: DB00114
• ZINC: ZINC000001532514
• PDB chain: 4ce5 Chain B Residue 1180

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ce5 Crystal Structure of an (R)-Selective Omega-Transaminase from Aspergillus Terreus
• Resolution: 1.63 Å
• Binding residue (original residue number in PDB): R79 K180 E213 G216 F217 L235 G237 V238 T239 T275
• Binding residue (residue number reindexed from 1): R79 K180 E213 G216 F217 L235 G237 V238 T239 T275
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y60 K180 E213 L235
• Catalytic site (residue number reindexed from 1): Y60 K180 E213 L235
• Enzyme Commision number: 2.6.1.42: branched-chain-amino-acid transaminase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0046872 metal ion binding

Biological Process

• GO:0019752 carboxylic acid metabolic process
• GO:0046394 carboxylic acid biosynthetic process

External links

• PDB: RCSB:4ce5, PDBe:4ce5, PDBj:4ce5
• PDBsum: 4ce5
• PubMed: 24498081
• UniProt: Q0C8G1