Structure of PDB 5en4 Chain A Binding Site BS02

Receptor Information
>5en4 Chain A (length=251) 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
G
Ligand information
Ligand ID5Q6
InChIInChI=1S/C18H12FNO4/c19-16-10(4-1-8-14(16)21)12-6-3-7-13(20-12)17(23)11-5-2-9-15(22)18(11)24/h1-9,21-22,24H
InChIKeyOESDFRIOBRBPRO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cccc(c1O)C(=O)c2cccc(n2)c3cccc(O)c3F
OpenEye OEToolkits 2.0.4c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3cccc(c3O)O
FormulaC18 H12 F N O4
Name[2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
ChEMBLCHEMBL3904245
DrugBank
ZINCZINC000584905288
PDB chain5en4 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5en4 First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
Resolution1.52 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=64nM
BindingDB: Ki=64nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5en4, PDBe:5en4, PDBj:5en4
PDBsum5en4
PubMed27933965
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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