Structure of PDB 1ykf Chain D Binding Site BS01

Receptor Information
>1ykf Chain D (length=352) Species: 29323 (Thermoanaerobacter brockii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIG
ERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAITPDWRTSEVQRGYH
QHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPD
MMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSR
PVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMA
TAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLCPGGRL
RMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVI
LA
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 chain1ykf Chain D Residue 354 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ykf NADP-dependent bacterial alcohol dehydrogenases: crystal structure, cofactor-binding and cofactor specificity of the ADHs of Clostridium beijerinckii and Thermoanaerobacter brockii.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H59 D150
Binding residue
(residue number reindexed from 1)		H59 D150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C37 T38 S39 H42 H59 E60 D89 T92 V95 S103 D150 T154 K346
Catalytic site (residue number reindexed from 1) C37 T38 S39 H42 H59 E60 D89 T92 V95 S103 D150 T154 K346
Enzyme Commision number 1.1.1.80: isopropanol dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050009 isopropanol dehydrogenase (NADP+) activity

View graph for
Molecular Function
External links
PDB RCSB:1ykf, PDBe:1ykf, PDBj:1ykf
PDBsum1ykf
PubMed9836873
UniProtP14941|ADH_THEBR NADP-dependent isopropanol dehydrogenase (Gene Name=adh)

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