Structure of PDB 9f52 Chain A Binding Site BS01

Receptor Information
>9f52 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 IDA1H9W
InChIInChI=1S/C7H15NO2/c1-8-7(6-9)2-4-10-5-3-7/h8-9H,2-6H2,1H3
InChIKeyYLEIOMUTHKGVET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC1(CCOCC1)CO
CACTVS 3.385CNC1(CO)CCOCC1
FormulaC7 H15 N O2
Name[4-(methylamino)oxan-4-yl]methanol
ChEMBL
DrugBank
ZINC
PDB chain9f52 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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PDB9f52 Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K166 H168 V177
Binding residue
(residue number reindexed from 1)		K151 H153 V162
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:9f52, PDBe:9f52, PDBj:9f52
PDBsum9f52
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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