Structure of PDB 9f4e Chain A Binding Site BS01

Receptor Information
>9f4e Chain A (length=163) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRGF
GFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVLTVKKIFVGGIKEDTEE
HHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQKYH
TVNGHNCEVRKAL
Ligand information
Ligand IDVZM
InChIInChI=1S/C11H11N3O2S/c1-16-9-5-4-8(7-12-9)13-11(15)14-10-3-2-6-17-10/h2-7H,1H3,(H2,13,14,15)
InChIKeyQQTNSKDCQAMODS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(NC(=O)Nc2sccc2)cn1
ACDLabs 12.01N(c1cccs1)C(=O)Nc2cnc(cc2)OC
OpenEye OEToolkits 2.0.7COc1ccc(cn1)NC(=O)Nc2cccs2
FormulaC11 H11 N3 O2 S
NameN-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea
ChEMBLCHEMBL1580797
DrugBank
ZINCZINC000000157953
PDB chain9f4e 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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PDB9f4e Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.57 Å
Binding residue
(original residue number in PDB)		F17 G19 V90
Binding residue
(residue number reindexed from 1)		F10 G12 V83
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:9f4e, PDBe:9f4e, PDBj:9f4e
PDBsum9f4e
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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