Structure of PDB 7bu2 Chain B Binding Site BS01

Receptor Information
>7bu2 Chain B (length=339) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKSYAAKEAGGELEVYEYDPGELRPQDVEVQVDYCGICHSDLSMIDNEW
GFSQYPLVAGHEVIGRVVALGSAAQDKGLQVGQRVGIGWTARSCGHCDAC
ISGNQINCEQGAVPTIMNRGGFAEKLRADWQWVIPLPENIDIESAGPLLC
GGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNP
AKEQEVLAMGADKVVNSRDPQALKALAGQFDLIINTVNVSLDWQPYFEAL
TYGGNFHTVGAVLTPLSVPAFTLIAGDRSVSGSATGTPYELRKLMRFAAR
SKVAPTTELFPMSKINDAIQHVRDGKARYRVVLKADYLA
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 chain7bu2 Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bu2 Structural Basis for Broad Substrate Selectivity of Alcohol Dehydrogenase YjgB from Escherichia coli .
Resolution1.553 Å
Binding residue
(original residue number in PDB)		C96 C99 C102 C110
Binding residue
(residue number reindexed from 1)		C94 C97 C100 C108
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.2: alcohol dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0008106 alcohol dehydrogenase (NADP+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006631 fatty acid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7bu2, PDBe:7bu2, PDBj:7bu2
PDBsum7bu2
PubMed32455802
UniProtP27250|AHR_ECOLI Aldehyde reductase Ahr (Gene Name=ahr)

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