Structure of PDB 8hfj Chain C Binding Site BS02

Receptor Information
>8hfj Chain C (length=260) Species: 2979285 (Cercospora sp. JNU001) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIPGRLDGKVALVTGSGRGIGAAVAVHLGLLGAKVVVNYANSPTHAQKVV
DEIKQLGSDAIAIKADVRQVPEIVRLFDEAVAHFGQLDIAVSNSGVVSFG
HLKDVTEEEFDRVFSLNTRGQFFVAREAYKHLNNGGRIIMTSSNTSRDFS
VPKFSLYSGSKGAIDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHDVSQ
HYIPNGETYTPEERQKMAAHASPLHRNGFPEDIARVVGFLVSAEGEWING
KVLTVDGGAA
Ligand information
Ligand IDL7Z
InChIInChI=1S/C14H16O2/c1-10-3-5-11(6-4-10)9-14(2)12(15)7-8-13(14)16/h3-6H,7-9H2,1-2H3
InChIKeyXPAGRKMTCCCSPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CC2(C(=O)CCC2=O)C
CACTVS 3.385Cc1ccc(CC2(C)C(=O)CCC2=O)cc1
FormulaC14 H16 O2
Name2-methyl-2-[(4-methylphenyl)methyl]cyclopentane-1,3-dione
ChEMBL
DrugBank
ZINC
PDB chain8hfj Chain C Residue 302 [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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PDB8hfj Structural analysis of an anthrol reductase inspires enantioselective synthesis of enantiopure hydroxycycloketones and beta-halohydrins.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		N152 T153 F162 G197 V206 A268
Binding residue
(residue number reindexed from 1)		N144 T145 F154 G189 V198 A260
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors

View graph for
Molecular Function
External links
PDB RCSB:8hfj, PDBe:8hfj, PDBj:8hfj
PDBsum8hfj
PubMed36681664
UniProtA0A2G5I2X5

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