Structure of PDB 9f5e Chain A Binding Site BS01

Receptor Information
>9f5e Chain A (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSREDSQRPGAHLTVKK
IFVGGIKEDTEEHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDH
DSVDKIVIQKYHTVNGHNCEVRKAL
Ligand information
Ligand IDJFP
InChIInChI=1S/C7H10N2OS/c1-3-6(10)9-7-8-5(2)4-11-7/h4H,3H2,1-2H3,(H,8,9,10)
InChIKeyAIOZNYOAFODHNA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1scc(C)n1
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		CCC(=O)Nc1nc(cs1)C
FormulaC7 H10 N2 O S
NameN-(4-methyl-1,3-thiazol-2-yl)propanamide
ChEMBLCHEMBL4096653
DrugBank
ZINCZINC000000069044
PDB chain9f5e 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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PDB9f5e Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.45 Å
Binding residue
(original residue number in PDB)		F17 K87 R88 A89 H101
Binding residue
(residue number reindexed from 1)		F11 K81 R82 A83 H95
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:9f5e, PDBe:9f5e, PDBj:9f5e
PDBsum9f5e
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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