Structure of PDB 9f4s Chain A Binding Site BS01

Receptor Information
>9f4s Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSHLTVKKIFVGGIKED
TEEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQ
KYHTVNGHNCEVRKAL
Ligand information
Ligand IDJGA
InChIInChI=1S/C7H11N3O2/c1-3-8-7(11)9-6-4-5(2)12-10-6/h4H,3H2,1-2H3,(H2,8,9,10,11)
InChIKeyOLTOJZGRSVNYRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc(on1)C
ACDLabs 12.01CCNC(=O)Nc1noc(c1)C
CACTVS 3.385CCNC(=O)Nc1cc(C)on1
FormulaC7 H11 N3 O2
NameN-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea
ChEMBL
DrugBank
ZINCZINC000001452383
PDB chain9f4s 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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PDB9f4s 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 F59
Binding residue
(residue number reindexed from 1)		F11 M40 F51 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:9f4s, PDBe:9f4s, PDBj:9f4s
PDBsum9f4s
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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