BioLiP

Structure of PDB 9f55 Chain A Binding Site BS02

Receptor Information

>9f55 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 ID

A1H9U

InChI

InChI=1S/C10H14N2O/c1-3-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13)

InChIKey

XFEFCFAFNZDPDF-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cccc(c1C)N
CACTVS 3.385	CCC(=O)Nc1cccc(N)c1C

Formula

C10 H14 N2 O

Name

~{N}-(3-azanyl-2-methyl-phenyl)propanamide;
N-(3-amino-2-methylphenyl)propanamide

ChEMBL

DrugBank

ZINC

PDB chain

9f55 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9f55 Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution	1.55 Å
Binding residue (original residue number in PDB)	T51 K52 R53
Binding residue (residue number reindexed from 1)	T45 K46 R47
Annotation score	1

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0003676	nucleic acid binding
GO:0003723	RNA binding

View graph for
Molecular Function

PDB	RCSB:9f55, PDBe:9f55, PDBj:9f55
PDBsum	9f55
PubMed
UniProt	P09651\|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)