Structure of PDB 1nto Chain E Binding Site BS02

Receptor Information
>1nto Chain E (length=347) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFG
NLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGN
CYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAA
PLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATII
GVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYS
EKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQS
DFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP
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 chain1nto Chain E Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nto Structural study of a single-point mutant of Sulfolobus solfataricus alcohol dehydrogenase with enhanced activity.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		C38 H68 E69 C154
Binding residue
(residue number reindexed from 1)		C38 H68 E69 C154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C38 H39 S40 H43 H68 E69 E98 C101 C104 C112 R116 C154 T158 R342
Catalytic site (residue number reindexed from 1) C38 H39 S40 H43 H68 E69 E98 C101 C104 C112 R116 C154 T158 R342
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:1nto, PDBe:1nto, PDBj:1nto
PDBsum1nto
PubMed12650918
UniProtP39462|ADH_SACS2 NAD-dependent alcohol dehydrogenase (Gene Name=adh)

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