Structure of PDB 6ffb Chain A Binding Site BS03

Receptor Information
>6ffb 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]
GTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQEL
PGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETS
AQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGAAQAVP
YVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPR
ASIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGY
PDI
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 chain6ffb 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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PDB6ffb Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H93 S141 A149 Y154 N186 W192 L195
Binding residue
(residue number reindexed from 1)		H90 S138 A146 Y151 N183 W189 L192
Annotation score1
Binding affinityBindingDB: Ki=7.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) G20 S141 Y154
Catalytic site (residue number reindexed from 1) G17 S138 Y151
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:6ffb, PDBe:6ffb, PDBj:6ffb
PDBsum6ffb
PubMed30836176
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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