Structure of PDB 6zr6 Chain A Binding Site BS03

Receptor Information
>6zr6 Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELP
GAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSA
QGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPY
VATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRA
SIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYG
CKDAPDI
Ligand information
Ligand IDF45
InChIInChI=1S/C18H12FNO4/c19-12-6-4-11(9-16(12)22)18(24)14-3-1-2-13(20-14)10-5-7-15(21)17(23)8-10/h1-9,21-23H
InChIKeyUSZFAGSFWNNZLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3
ACDLabs 12.01Fc1ccc(cc1O)C(c2nc(ccc2)c3ccc(c(c3)O)O)=O
OpenEye OEToolkits 2.0.4c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O
FormulaC18 H12 F N O4
Name[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone
ChEMBLCHEMBL3827618
DrugBank
ZINCZINC000584905546
PDB chain6zr6 Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zr6 17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with non-steroidal inhibitor
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H93 P96 S141 Q148 A149 Q150 Y154 N186 W192 L195
Binding residue
(residue number reindexed from 1)		H89 P92 S137 Q144 A145 Q146 Y150 N182 W188 L191
Annotation score1
Binding affinityBindingDB: Ki=7.0nM
Enzymatic activity
Enzyme Commision number 1.1.1.62: 17beta-estradiol 17-dehydrogenase.
Gene Ontology
Molecular Function
GO:0004303 estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0047045 testosterone 17-beta-dehydrogenase (NADP+) activity
Biological Process
GO:0006706 steroid catabolic process
GO:0008202 steroid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6zr6, PDBe:6zr6, PDBj:6zr6
PDBsum6zr6
PubMed
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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