Structure of PDB 3wlf Chain D Binding Site BS01

Receptor Information

>3wlf Chain D (length=332) Species: 5480 (Candida parapsilosis)

IPSSQYGFVFNKQSGLKLRNDLPVHKPKAGQLLLKVDAVGLCHSDLHVIY
EGLDCGDNYVMGHEIAGTVAAVGDDVINYKVGDRVACVGPNGCGGCKYCR
GAIDNVCKNAFGDWFGLGYDGGYQQYLLVTRPRNLSRIPDNVSADVAAAS
TDAVLTPYHAIKMAQVSPTSNILLIGAGGGNAIQVAKAFGAKVTVLDKKK
EARDQAKKLGADAVYETLPESISPGSFSACFDFVSVQATFDVCQKYVEPK
GVIMPVGLGAPNLSFNLGDLALREIRILGSFWGTTNDLDDVLKLVSEGKV
KPVVRSAKLKELPEYIEKLRNNAYEGRVVFNP

Ligand information

• Ligand ID: FEH
• InChI: InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m0/s1
• InChIKey: PWMWNFMRSKOCEY-QMMMGPOBSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)C(CO)O
  ACDLabs 12.01: OC(c1ccccc1)CO
  CACTVS 3.385: OC[C@H](O)c1ccccc1
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)[C@H](CO)O
  CACTVS 3.385: OC[CH](O)c1ccccc1
• Formula: C8 H10 O2
• Name: (1R)-1-phenylethane-1,2-diol
• ZINC: ZINC000000391853
• PDB chain: 3wlf Chain D Residue 401

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): S46 L119 D154 F285 W286
• Binding residue (residue number reindexed from 1): S44 L117 D152 F281 W282
• 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 R327
• 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