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BioLiP

Structure of PDB 9f4p Chain A Binding Site BS01

Receptor Information
>9f4p 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
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVHLTVKKIFVGGIKEDT
EEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQK
YHTVNGHNCEVRKAL
Ligand information
Ligand IDQ49
InChIInChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3
InChIKeyJWLJWMCLUCDWSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CN1CCC(Oc2cc(F)ccc2)C1=O
OpenEye OEToolkits 2.0.7CN1CCC(C1=O)Oc2cccc(c2)F
OpenEye OEToolkits 2.0.7CN1CC[C@@H](C1=O)Oc2cccc(c2)F
CACTVS 3.385CN1CC[CH](Oc2cccc(F)c2)C1=O
CACTVS 3.385CN1CC[C@H](Oc2cccc(F)c2)C1=O
FormulaC11 H12 F N O2
Name(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
ChEMBL
DrugBank
ZINC
PDB chain9f4p 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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PDB9f4p 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 M46 F57 G58 F59
Binding residue
(residue number reindexed from 1)		F11 M40 F51 G52 F53
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:9f4p, PDBe:9f4p, PDBj:9f4p
PDBsum9f4p
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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