Structure of PDB 9f55 Chain A Binding Site BS01

Receptor Information
>9f55 Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSHLTVKKIFVGGIKED
TEEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQ
KYHTVNGHNCEVRKAL
Ligand information
Ligand IDA1H9U
InChIInChI=1S/C10H14N2O/c1-3-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13)
InChIKeyXFEFCFAFNZDPDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cccc(c1C)N
CACTVS 3.385CCC(=O)Nc1cccc(N)c1C
FormulaC10 H14 N2 O
Name~{N}-(3-azanyl-2-methyl-phenyl)propanamide;
N-(3-amino-2-methylphenyl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain9f55 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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PDB9f55 Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.55 Å
Binding residue
(original residue number in PDB)		D69 N73 Q127 G129 K161
Binding residue
(residue number reindexed from 1)		D63 N67 Q112 G114 K146
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:9f55, PDBe:9f55, PDBj:9f55
PDBsum9f55
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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