Structure of PDB 9f4o Chain A Binding Site BS01

Receptor Information
>9f4o Chain A (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSREDSQRPGAHLTVKK
IFVGGIKEDTEEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDH
DSVDKIVIQKYHTVNGHNCEVRKAL
Ligand information
Ligand IDA1H95
InChIInChI=1S/C11H17N3/c1-9-4-3-5-11(13-9)14-7-6-12-10(2)8-14/h3-5,10,12H,6-8H2,1-2H3/t10-/m1/s1
InChIKeyYCMYTWGABUXSEI-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(n1)N2CCNC(C2)C
CACTVS 3.385C[CH]1CN(CCN1)c2cccc(C)n2
CACTVS 3.385C[C@@H]1CN(CCN1)c2cccc(C)n2
OpenEye OEToolkits 2.0.7Cc1cccc(n1)N2CCN[C@@H](C2)C
FormulaC11 H17 N3
Name(3~{R})-3-methyl-1-(6-methylpyridin-2-yl)piperazine
ChEMBL
DrugBank
ZINC
PDB chain9f4o Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9f4o 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 F59 K87 R88 A89
Binding residue
(residue number reindexed from 1)		F11 F53 K81 R82 A83
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:9f4o, PDBe:9f4o, PDBj:9f4o
PDBsum9f4o
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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