Structure of PDB 9f4h Chain A Binding Site BS02

Receptor Information
>9f4h Chain A (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSGAHLTVKKIFVGGIK
EDTEEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIV
IQKYHTVNGHNCEVRKAL
Ligand information
Ligand IDNUY
InChIInChI=1S/C12H18N2OS/c1-10(2)13-5-7-14(8-6-13)12(15)11-4-3-9-16-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyZEVVAPJSMUTCRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)C(=O)c2cccs2
CACTVS 3.385CC(C)N1CCN(CC1)C(=O)c2sccc2
ACDLabs 12.01N1(C(C)C)CCN(CC1)C(c2cccs2)=O
FormulaC12 H18 N2 O S
Name[4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone
ChEMBL
DrugBank
ZINCZINC000055250732
PDB chain9f4h Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9f4h 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)		V65 E66
Binding residue
(residue number reindexed from 1)		V59 E60
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:9f4h, PDBe:9f4h, PDBj:9f4h
PDBsum9f4h
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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