BioLiP

Structure of PDB 9f4l Chain A Binding Site BS01

Receptor Information

>9f4l 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]

KEPEQLRKLFIGGLSFETTDESLRSHFEQWGTLTDCVVMRDPNTKRSRGF
GFVTYATVEEVDAAMNARPHKVDGRVVEPKRAVSLTVKKIFVGGIKEDTE
EHHLRDYFEQYGKIEVIEIMTDRGSGKKRGFAFVTFDDHDSVDKIVIQKY
HTVNGHNCEVRKAL

Ligand information

Ligand ID

WGP

InChI

InChI=1S/C10H14N2O/c1-12(2)10(13)8-11-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3

InChIKey

MLCBUWNEWJFXJX-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	N(CC(N(C)C)=O)c1ccccc1
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN(C)C(=O)CNc1ccccc1

Formula

C10 H14 N2 O

Name

N,N-dimethyl-N~2~-phenylglycinamide

PDB chain

9f4l 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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Structure summary

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PDB	9f4l Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening
Resolution	1.4 Å
Binding residue (original residue number in PDB)	V65 E66 D69
Binding residue (residue number reindexed from 1)	V58 E59 D62
Annotation score	1

Enzymatic activity

Enzyme Commision number

Gene Ontology

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

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Molecular Function

PDB	RCSB:9f4l, PDBe:9f4l, PDBj:9f4l
PDBsum	9f4l
PubMed
UniProt	P09651\|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)