Structure of PDB 5o72 Chain A Binding Site BS02

Receptor Information
>5o72 Chain A (length=255) 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
TIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYG
CKAPD
Ligand information
Ligand ID9MH
InChIInChI=1S/C18H14FN3O3/c19-13-5-2-11(7-16(13)23)18(25)14-6-3-10-1-4-12(8-15(10)22-14)21-17(24)9-20/h1-8,23H,9,20H2,(H,21,24)
InChIKeyHEOXKDDZAJDQPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O)c3
OpenEye OEToolkits 2.0.6c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)NC(=O)CN
FormulaC18 H14 F N3 O3
Name2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain5o72 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5o72 Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		H93 S141 Y154 N186 W192 L195
Binding residue
(residue number reindexed from 1)		H89 S137 Y150 N182 W188 L191
Annotation score1
Binding affinityMOAD: Ki=23nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5o72, PDBe:5o72, PDBj:5o72
PDBsum5o72
PubMed29859505
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

[Back to BioLiP]