Structure of PDB 5icm Chain A Binding Site BS02

Receptor Information
>5icm 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
CKPSG
Ligand information
Ligand IDF45
InChIInChI=1S/C18H12FNO4/c19-12-6-4-11(9-16(12)22)18(24)14-3-1-2-13(20-14)10-5-7-15(21)17(23)8-10/h1-9,21-23H
InChIKeyUSZFAGSFWNNZLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3
ACDLabs 12.01Fc1ccc(cc1O)C(c2nc(ccc2)c3ccc(c(c3)O)O)=O
OpenEye OEToolkits 2.0.4c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O
FormulaC18 H12 F N O4
Name[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone
ChEMBLCHEMBL3827618
DrugBank
ZINCZINC000584905546
PDB chain5icm Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5icm New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		H93 P96 S141 Q148 A149 Q150 Y154 N186 W192 L195
Binding residue
(residue number reindexed from 1)		H89 P92 S137 Q144 A145 Q146 Y150 N182 W188 L191
Annotation score1
Binding affinityBindingDB: Ki=7.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) G20 S141 A151 Y154 K158
Catalytic site (residue number reindexed from 1) G16 S137 A147 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:5icm, PDBe:5icm, PDBj:5icm
PDBsum5icm
PubMed27362750
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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