Structure of PDB 9f4g Chain A Binding Site BS01

Receptor Information
>9f4g Chain A (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSPGAHLTVKKIFVGGI
KEDTEEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKI
VIQKYHTVNGHNCEVRKAL
Ligand information
Ligand IDSZE
InChIInChI=1S/C10H12FN3O/c1-13-5-6-14(7-9(13)15)10-8(11)3-2-4-12-10/h2-4H,5-7H2,1H3
InChIKeyLOFSFVFRUNIULW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1=O)c2c(cccn2)F
CACTVS 3.385CN1CCN(CC1=O)c2ncccc2F
OpenEye OEToolkits 2.0.7CN1CC[N@](CC1=O)c2c(cccn2)F
FormulaC10 H12 F N3 O
Name4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one;
4-(3-fluoropyridin-2-yl)-1-methylpiperazin-2-one
ChEMBL
DrugBank
ZINCZINC000267774015
PDB chain9f4g 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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PDB9f4g 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 F57 K87 R88 A89 H101
Binding residue
(residue number reindexed from 1)		F11 F51 K81 R82 A83 H89
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:9f4g, PDBe:9f4g, PDBj:9f4g
PDBsum9f4g
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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