Structure of PDB 3wlf Chain C Binding Site BS03

Receptor Information

>3wlf Chain C (length=333) Species: 5480 (Candida parapsilosis)

IPSSQYGFVFNKQSGLKLRNDLPVHKPKAGQLLLKVDAVGLCHSDLHVIY
EGLDCGDNYVMGHEIAGTVAAVGDDVINYKVGDRVACVGPNGCGGCKYCR
GAIDNVCKNAFGDWFGLGYDGGYQQYLLVTRPRNLSRIPDNVSADVAAAS
TDAVLTPYHAIKMAQVSPTSNILLIGAGGLGGNAIQVAKAFGAKVTVLDK
KKEARDQAKKLGADAVYETLPESISPGSFSACFDFVSVQATFDVCQKYVE
PKGVIMPVGLGAPNLSFNLGDLALREIRILGSFWGTTNDLDDVLKLVSEG
KVKPVVRSAKLKELPEYIEKLRNNAYGRVVFNP

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 3wlf Chain C Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wlf Unconserved substrate-binding sites direct the stereoselectivity of medium-chain alcohol dehydrogenase
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): C44 H65 E66 D154
• Binding residue (residue number reindexed from 1): C42 H63 E64 D152
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C44 H45 S46 H49 H65 E66 C95 C98 C101 C109 F113 D154 T158 R331
• Catalytic site (residue number reindexed from 1): C42 H43 S44 H47 H63 E64 C93 C96 C99 C107 F111 D152 T156 R328
• 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:3wlf, PDBe:3wlf, PDBj:3wlf
• PDBsum: 3wlf
• PubMed: 24834985
• UniProt: A1X808