Structure of PDB 9f5c Chain A Binding Site BS01

Receptor Information
>9f5c 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 IDLJA
InChIInChI=1S/C9H11N3O2/c1-6(13)11-7-3-2-4-8(5-7)12-9(10)14/h2-5H,1H3,(H,11,13)(H3,10,12,14)
InChIKeyGVNXANNAMKHSRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1cccc(NC(N)=O)c1
ACDLabs 12.01N(C(C)=O)c1cccc(c1)NC(N)=O
OpenEye OEToolkits 2.0.6CC(=O)Nc1cccc(c1)NC(=O)N
FormulaC9 H11 N3 O2
NameN-[3-(carbamoylamino)phenyl]acetamide
ChEMBL
DrugBank
ZINCZINC000000349236
PDB chain9f5c 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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PDB9f5c 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)		K105 D155 H156
Binding residue
(residue number reindexed from 1)		K90 D140 H141
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:9f5c, PDBe:9f5c, PDBj:9f5c
PDBsum9f5c
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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