Structure of PDB 5o6o Chain A Binding Site BS03

Receptor Information
>5o6o 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 ID9MB
InChIInChI=1S/C17H11F2NO3/c18-12-8-7-10(9-15(12)22)23-16-6-2-4-13(20-16)11-3-1-5-14(21)17(11)19/h1-9,21-22H
InChIKeyURNXTVXZHNOBRL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)O)F)c2cccc(n2)Oc3ccc(c(c3)O)F
CACTVS 3.385Oc1cc(Oc2cccc(n2)c3cccc(O)c3F)ccc1F
FormulaC17 H11 F2 N O3
Name2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol
ChEMBLCHEMBL4171183
DrugBank
ZINC
PDB chain5o6o 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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PDB5o6o Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Resolution1.45 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=58nM
BindingDB: Ki=58nM
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:5o6o, PDBe:5o6o, PDBj:5o6o
PDBsum5o6o
PubMed29859505
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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