Structure of PDB 5o6x Chain A Binding Site BS03

Receptor Information
>5o6x 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]
TRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELP
GAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSA
QGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPY
VATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRA
TIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYA
PDI
Ligand information
Ligand ID9MK
InChIInChI=1S/C17H12FNO2/c1-10-2-6-14-11(8-10)4-7-15(19-14)17(21)12-3-5-13(18)16(20)9-12/h2-9,20H,1H3
InChIKeyDIBIPWTWYDLKIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F
FormulaC17 H12 F N O2
Name(4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone
ChEMBLCHEMBL4176263
DrugBank
ZINC
PDB chain5o6x 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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PDB5o6x Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		H93 S141 L142 V143 Q148 G185 N186 W192 L195
Binding residue
(residue number reindexed from 1)		H89 S137 L138 V139 Q144 G181 N182 W188 L191
Annotation score1
Binding affinityMOAD: Ki=6nM
BindingDB: Ki=6.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) G20 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G16 S137 Y150 K154
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:5o6x, PDBe:5o6x, PDBj:5o6x
PDBsum5o6x
PubMed29859505
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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