Structure of PDB 5o42 Chain A Binding Site BS03

Receptor Information
>5o42 Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQEL
PGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETS
AQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVP
YVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPR
ATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGY
GCKPDI
Ligand information
Ligand ID9JW
InChIInChI=1S/C19H13F2NO2/c1-11(12-8-9-14(20)18(24)10-12)15-5-3-6-16(22-15)13-4-2-7-17(23)19(13)21/h2-10,23-24H,1H2
InChIKeyLSHVGZUGKOCADJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C=C(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O
CACTVS 3.385Oc1cc(ccc1F)C(=C)c2cccc(n2)c3cccc(O)c3F
FormulaC19 H13 F2 N O2
Name2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol
ChEMBLCHEMBL4175585
DrugBank
ZINC
PDB chain5o42 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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PDB5o42 Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		H93 P96 S141 Q148 A149 Y154 N186 W192 L195
Binding residue
(residue number reindexed from 1)		H90 P93 S138 Q145 A146 Y151 N183 W189 L192
Annotation score1
Binding affinityMOAD: Ki=1.5nM
BindingDB: Ki=1.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) G20 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G17 S138 Y151 K155
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:5o42, PDBe:5o42, PDBj:5o42
PDBsum5o42
PubMed29859505
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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