Structure of PDB 6gtu Chain A Binding Site BS02

Receptor Information
>6gtu Chain A (length=268) 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
GCKASRSTPVDAPDIPSG
Ligand information
Ligand ID45N
InChIInChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2
InChIKeyLOYZMUZNAPZSOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1CNC3CCCC3)OCO2
CACTVS 3.385C1CCC(C1)NCc2ccc3OCOc3c2
ACDLabs 12.01O1c2ccc(cc2OC1)CNC3CCCC3
FormulaC13 H17 N O2
NameN-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
ChEMBL
DrugBank
ZINCZINC000004204868
PDB chain6gtu 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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PDB6gtu X-ray Crystallographic Fragment screening and Hit Optimization
Resolution2.25 Å
Binding residue
(original residue number in PDB)		N186 K256
Binding residue
(residue number reindexed from 1)		N183 K253
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G20 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G17 S138 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:6gtu, PDBe:6gtu, PDBj:6gtu
PDBsum6gtu
PubMed
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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