Structure of PDB 4fiz Chain A Binding Site BS01

Receptor Information
>4fiz 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 IDCUE
InChIInChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
InChIKeyZZIALNLLNHEQPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O
ACDLabs 12.01O=C3Oc4cc(O)ccc4c2oc1c(ccc(O)c1)c23
FormulaC15 H8 O5
NameCoumestrol;
3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
ChEMBLCHEMBL30707
DrugBank
ZINCZINC000000001219
PDB chain4fiz Chain A Residue 301 [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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PDB4fiz Crystallographic studies on the flavonoid inhibition of a fungal 17beta-hydroxysteroid dehydrogenase
Resolution1.9 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:4fiz, PDBe:4fiz, PDBj:4fiz
PDBsum4fiz
PubMed
UniProtO93874

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