Structure of PDB 9f4n Chain A Binding Site BS01

Receptor Information
>9f4n Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRGFG
FVTYATVEEVDAAMNARPHKVDGRVVEPKRALTVKKIFVGGIKEDTEEHH
LRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQKYHTV
NGHNCEVRKAL
Ligand information
Ligand IDO3J
InChIInChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3
InChIKeyXQYKCRQRBYLELO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)CCCc2ccccc2
ACDLabs 12.01N2(CCCc1ccccc1)CCN(C(C)=O)CC2
CACTVS 3.385CC(=O)N1CCN(CCCc2ccccc2)CC1
FormulaC15 H22 N2 O
Name1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
ChEMBL
DrugBank
ZINCZINC000019609142
PDB chain9f4n Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9f4n Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F17 M46 F57 F59 A89
Binding residue
(residue number reindexed from 1)		F9 M38 F49 F51 A81
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003723 RNA binding

View graph for
Molecular Function
External links
PDB RCSB:9f4n, PDBe:9f4n, PDBj:9f4n
PDBsum9f4n
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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