Structure of PDB 9f4h Chain A Binding Site BS01

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 201 [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)		F17 K87 R88 V90 H101
Binding residue
(residue number reindexed from 1)		F11 K81 R82 V84 H88
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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