Structure of PDB 9f5d Chain A Binding Site BS01

Receptor Information
>9f5d Chain A (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRGF
GFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSLTVKKIFVGGIKEDTE
EHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQKY
HTVNGHNCEVRKALS
Ligand information
Ligand IDA1H9X
InChIInChI=1S/C11H11N3O2/c15-10-9(7-13-11(16)14-10)12-6-8-4-2-1-3-5-8/h1-5,7,12H,6H2,(H2,13,14,15,16)
InChIKeyPBRBBWKUUQNONR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC=C(NCc2ccccc2)C(=O)N1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC2=CNC(=O)NC2=O
FormulaC11 H11 N3 O2
Name5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione;
5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione
ChEMBL
DrugBank
ZINC
PDB chain9f5d 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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PDB9f5d Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.6 Å
Binding residue
(original residue number in PDB)		K106 E135 M137 F150 L181
Binding residue
(residue number reindexed from 1)		K89 E118 M120 F133 L164
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:9f5d, PDBe:9f5d, PDBj:9f5d
PDBsum9f5d
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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