Structure of PDB 3wle Chain D Binding Site BS03

Receptor Information

>3wle Chain D (length=335) Species: 5480 (Candida parapsilosis)

SIPSSQYGFVFNKQSGLKLRNDLPVHKPKAGQLLLKVDAVGLCHSDLHVI
YEGLDCGDNYVMGHEIAGTVAAVGDDVINYKVGDRVACVGPNGCGGCKYC
RGAIDNVCKNAFGDWFGLGYDGGYQQYLLVTRPRNLSRIPDNVSADVAAA
STDAVLTPYHAIKMAQVSPTSNILLIGAGGLGGNAIQVAKAFGAKVTVLD
KKKEARDQAKKLGADAVYETLPESISPGSFSACFDFVSVQATFDVCQKYV
EPKGVIMPVGLGAPNLSFNLGDLALREIRILGSFWGTTNDLDDVLKLVSE
GKVKPVVRSAKLKELPEYIEKLRNNAYEGRVVFNP

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: 3wle Chain D Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wle Unconserved substrate-binding sites direct the stereoselectivity of medium-chain alcohol dehydrogenase
• Resolution: 2.164 Å
• Binding residue (original residue number in PDB): C95 C98 C101 C109
• Binding residue (residue number reindexed from 1): C94 C97 C100 C108
• 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): C43 H44 S45 H48 H64 E65 C94 C97 C100 C108 F112 D153 T157 R330
• 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:3wle, PDBe:3wle, PDBj:3wle
• PDBsum: 3wle
• PubMed: 24834985
• UniProt: A1X808