Structure of PDB 9f4t Chain A Binding Site BS01

Receptor Information
>9f4t Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRG
FGFVTYATVEEVDAAMNARPHKVDGRVVEPKRAHLTVKKIFVGGIKEDTE
EHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQKY
HTVNGHNCEVRKAL
Ligand information
Ligand IDWZY
InChIInChI=1S/C9H12N2O2/c1-13-8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6,10H2,1H3,(H,11,12)
InChIKeyMAVJTZKUNOKGPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NC(=O)CN
ACDLabs 12.01N(c1ccc(cc1)OC)C(CN)=O
CACTVS 3.385COc1ccc(NC(=O)CN)cc1
FormulaC9 H12 N2 O2
NameN-(4-methoxyphenyl)glycinamide
ChEMBL
DrugBank
ZINCZINC000001566885
PDB chain9f4t 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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PDB9f4t Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution1.42 Å
Binding residue
(original residue number in PDB)		D69 N73 Q127 Y128 K161
Binding residue
(residue number reindexed from 1)		D63 N67 Q110 Y111 K144
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:9f4t, PDBe:9f4t, PDBj:9f4t
PDBsum9f4t
PubMed
UniProtP09651|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)

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