Structure of PDB 1h2b Chain B Binding Site BS01

Receptor Information

>1h2b Chain B (length=344) Species: 56636 (Aeropyrum pernix)

LKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMW
HELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLAC
RAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAP
LADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVI
ALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQ
ATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVEL
HELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP

Ligand information

• Ligand ID: OCA
• InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
• InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CCCCCCC
  OpenEye OEToolkits 1.5.0: CCCCCCCC(=O)O
  CACTVS 3.341: CCCCCCCC(O)=O
• Formula: C8 H16 O2
• Name: OCTANOIC ACID (CAPRYLIC ACID)
• ChEMBL: CHEMBL324846
• DrugBank: DB04519
• ZINC: ZINC000001530416
• PDB chain: 1h2b Chain B Residue 1360

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1h2b The structure of an alcohol dehydrogenase from the hyperthermophilic archaeon Aeropyrum pernix.
• Resolution: 1.62 Å
• Binding residue (original residue number in PDB): T56 W65 H79 D168 V309
• Binding residue (residue number reindexed from 1): T41 W50 H64 D153 V294
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C54 H55 T56 H59 H79 E80 D109 C112 C115 C123 E127 D168 T172 R354
• Catalytic site (residue number reindexed from 1): C39 H40 T41 H44 H64 E65 D94 C97 C100 C108 E112 D153 T157 R339
• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004022 alcohol dehydrogenase (NAD+) activity
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1h2b, PDBe:1h2b, PDBj:1h2b
• PDBsum: 1h2b
• PubMed: 12927540
• UniProt: Q9Y9P9