Structure of PDB 4fj1 Chain D Binding Site BS02

Receptor Information
>4fj1 Chain D (length=261) Species: 5503 (Curvularia lunata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYIPGRLDGKVALVTGSGRGIGAAVAVHLGRLGAKVVVNYANSTKDAEKV
VSEIKALGSDAIAIKADIRQVPEIVKLFDQAVAHFGHLDIAVSNSGVVSF
GHLKDVTEEEFDRVFSLNTRGQFFVAREAYRHLTEGGRIVLTSSNTSKDF
SVPKHSLYSGSKGAVDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFHEVS
HHYIPNGTSYTAEQRQQMAAHASPLHRNGWPQDVANVVGFLVSKEGEWVN
GKVLTLDGGAA
Ligand information
Ligand IDGEN
InChIInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
InChIKeyTZBJGXHYKVUXJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O
ACDLabs 10.04O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
FormulaC15 H10 O5
NameGENISTEIN;
5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;
4',5,7-TRIHYDROXYISOFLAVONE;
PRUNETOL;
GENISTEOL
ChEMBLCHEMBL44
DrugBankDB01645
ZINCZINC000018825330
PDB chain4fj1 Chain D 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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PDB4fj1 Structural basis for inhibition of 17 beta-hydroxysteroid dehydrogenases by phytoestrogens: The case of fungal 17 beta-HSDcl.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G199 M204 F205 S209 Y212 I213 M227 A228
Binding residue
(residue number reindexed from 1)		G190 M195 F196 S200 Y203 I204 M218 A219
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) G20 S144 N145 H155 Y158 K162 Y203
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:4fj1, PDBe:4fj1, PDBj:4fj1
PDBsum4fj1
PubMed28259640
UniProtO93874

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