Structure of PDB 5o43 Chain A Binding Site BS03

Receptor Information
>5o43 Chain A (length=253) 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
PDI
Ligand information
Ligand ID9JQ
InChIInChI=1S/C18H14F2N2O2/c1-22(11-8-9-13(19)16(24)10-11)17-7-3-5-14(21-17)12-4-2-6-15(23)18(12)20/h2-10,23-24H,1H3
InChIKeyTZILIAOKSRIZHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O
CACTVS 3.385CN(c1ccc(F)c(O)c1)c2cccc(n2)c3cccc(O)c3F
FormulaC18 H14 F2 N2 O2
Name2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]pyridin-2-yl]phenol
ChEMBLCHEMBL4169325
DrugBank
ZINC
PDB chain5o43 Chain A Residue 304 [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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PDB5o43 Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H93 S141 Q148 A149 Q150 Y154 N186 W192 L195
Binding residue
(residue number reindexed from 1)		H90 S138 Q145 A146 Q147 Y151 N183 W189 L192
Annotation score1
Binding affinityMOAD: Ki=42nM
BindingDB: Ki=42nM
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:5o43, PDBe:5o43, PDBj:5o43
PDBsum5o43
PubMed29859505
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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