Structure of PDB 9f50 Chain A Binding Site BS01

Receptor Information
>9f50 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 IDK2G
InChIInChI=1S/C8H10ClN3O/c1-4(2)8-11-3-5(9)6(12-8)7(10)13/h3-4H,1-2H3,(H2,10,13)
InChIKeyPCWKLVQVDIXCTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c(cnc1C(C)C)Cl)C(=O)N
OpenEye OEToolkits 2.0.6CC(C)c1ncc(c(n1)C(=O)N)Cl
CACTVS 3.385CC(C)c1ncc(Cl)c(n1)C(N)=O
FormulaC8 H10 Cl N3 O
Name5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000050121209
PDB chain9f50 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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PDB9f50 Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F108 R178
Binding residue
(residue number reindexed from 1)		F93 R163
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:9f50, PDBe:9f50, PDBj:9f50
PDBsum9f50
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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