Structure of PDB 5l7y Chain A Binding Site BS03

Receptor Information
>5l7y 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
GCKPSG
Ligand information
Ligand ID6QO
InChIInChI=1S/C18H11F2NO3/c19-12-8-7-10(9-16(12)23)18(24)14-5-2-4-13(21-14)11-3-1-6-15(22)17(11)20/h1-9,22-23H
InChIKeyMXIARVBICPPOCG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(ccc1F)C(=O)c2cccc(n2)c3cccc(O)c3F
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c3)O)F
FormulaC18 H11 F2 N O3
Name(4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
ChEMBLCHEMBL3949996
DrugBank
ZINCZINC000584905093
PDB chain5l7y 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

[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]
PDB5l7y First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
Resolution1.912 Å
Binding residue
(original residue number in PDB)		H93 S141 Q148 A149 Y154 N186 W192 L195
Binding residue
(residue number reindexed from 1)		H90 S138 Q145 A146 Y151 N183 W189 L192
Annotation score1
Binding affinityBindingDB: Ki=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) G20 S141 A151 Y154 K158
Catalytic site (residue number reindexed from 1) G17 S138 A148 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5l7y, PDBe:5l7y, PDBj:5l7y
PDBsum5l7y
PubMed27933965
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

[Back to BioLiP]