Structure of PDB 3qwh Chain A Binding Site BS02

Receptor Information
>3qwh Chain A (length=260) Species: 5503 (Curvularia lunata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIPGRLDGKVALVTGSGRGIGAAVAVHLGRLGAKVVVNYANSTKDAEKVV
SEIKALGSDAIAIKADIRQVPEIVKLFDQAVAHFGHLDIAVSNSGVVSFG
HLKDVTEEEFDRVFSLNTRGQFFVAREAYRHLTEGGRIVLTSSNTSKDFS
VPKHSLYSGSKGAVDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHEVSH
HYIPNGTSYTAEQRQQMAAHASPLHRNGWPQDVANVVGFLVSKEGEWVNG
KVLTLDGGAA
Ligand information
Ligand IDKMP
InChIInChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
InChIKeyIYRMWMYZSQPJKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
CACTVS 3.341Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
ACDLabs 10.04O=C1c3c(OC(=C1O)c2ccc(O)cc2)cc(O)cc3O
FormulaC15 H10 O6
Name3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE;
KAEMPHEROL
ChEMBLCHEMBL150
DrugBankDB01852
ZINCZINC000003869768
PDB chain3qwh Chain A Residue 272 [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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PDB3qwh Structural basis for inhibition of 17 beta-hydroxysteroid dehydrogenases by phytoestrogens: The case of fungal 17 beta-HSDcl.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		N154 F159 G199 F205 S209 Y212 I213 A228
Binding residue
(residue number reindexed from 1)		N144 F149 G189 F195 S199 Y202 I203 A218
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G29 S153 N154 H164 Y167 K171 Y212
Catalytic site (residue number reindexed from 1) G19 S143 N144 H154 Y157 K161 Y202
Enzyme Commision number 1.1.1.62: 17beta-estradiol 17-dehydrogenase.
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:3qwh, PDBe:3qwh, PDBj:3qwh
PDBsum3qwh
PubMed28259640
UniProtO93874

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