Structure of PDB 9f4q Chain A Binding Site BS01

Receptor Information
>9f4q 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]
PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSLTVKKIFVGGIKEDT
EEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQK
YHTVNGHNCEVRKAL
Ligand information
Ligand IDA1H9S
InChIInChI=1S/C12H13N3O2/c16-11-10(8-14-12(17)15-11)13-7-6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,14,15,16,17)
InChIKeyYTAWLGVMCALKQG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ncc(NCCc2ccccc2)c(O)n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCNc2cnc(nc2O)O
FormulaC12 H13 N3 O2
Name5-(2-phenylethylamino)pyrimidine-2,4-diol
ChEMBL
DrugBank
ZINC
PDB chain9f4q 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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PDB9f4q 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)		K106 F150
Binding residue
(residue number reindexed from 1)		K90 F134
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:9f4q, PDBe:9f4q, PDBj:9f4q
PDBsum9f4q
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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