Structure of PDB 3i4c Chain C Binding Site BS02

Receptor Information
>3i4c Chain C (length=316) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDTLGHEIAGK
IEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFD
GAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKT
LLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINA
SMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLF
GADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMK
LEEANEAIDNRQVLIP
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain3i4c Chain C Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i4c Role of Tryptophan 95 in substrate specificity and structural stability of Sulfolobus solfataricus alcohol dehydrogenase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C38 H68 E69 C154
Binding residue
(residue number reindexed from 1)		C38 H45 E46 C131
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C38 H39 S40 H68 E69 E98 C101 C104 C112 R116 C154 T158 R342
Catalytic site (residue number reindexed from 1) C38 H39 S40 H45 E46 E75 C78 C81 C89 R93 C131 T135 R311
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3i4c, PDBe:3i4c, PDBj:3i4c
PDBsum3i4c
PubMed19588068
UniProtP39462|ADH_SACS2 NAD-dependent alcohol dehydrogenase (Gene Name=adh)

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