Structure of PDB 5o6z Chain A Binding Site BS03

Receptor Information
>5o6z 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]
GTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQEL
PGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETS
AQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVP
YVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPR
ATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGY
GCKAPDI
Ligand information
Ligand ID9ME
InChIInChI=1S/C16H10FNO2/c17-12-7-5-11(9-15(12)19)16(20)14-8-6-10-3-1-2-4-13(10)18-14/h1-9,19H
InChIKeyJNWWABLECBACFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F
CACTVS 3.385Oc1cc(ccc1F)C(=O)c2ccc3ccccc3n2
FormulaC16 H10 F N O2
Name(4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone
ChEMBLCHEMBL4171902
DrugBank
ZINC
PDB chain5o6z 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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PDB5o6z Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		H93 S141 Y154 N186 W192 L195
Binding residue
(residue number reindexed from 1)		H90 S138 Y151 N183 W189 L192
Annotation score1
Binding affinityMOAD: Ki=12nM
BindingDB: Ki=12nM
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:5o6z, PDBe:5o6z, PDBj:5o6z
PDBsum5o6z
PubMed29859505
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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