BioLiP

Structure of PDB 9f4u Chain A Binding Site BS01

Receptor Information

>9f4u 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 ID

LXA

InChI

InChI=1S/C11H13N3O2/c1-16-7-11(15)12-6-10-13-8-4-2-3-5-9(8)14-10/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)

InChIKey

LZINBAGZNCYRNQ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.6	COCC(=O)NCc1[nH]c2ccccc2n1

Formula

C11 H13 N3 O2

Name

~{N}-(1~{H}-benzimidazol-2-ylmethyl)-2-methoxy-ethanamide

PDB chain

9f4u Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	9f4u 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)	F17 M46 F57
Binding residue (residue number reindexed from 1)	F11 M40 F51
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:9f4u, PDBe:9f4u, PDBj:9f4u
PDBsum	9f4u
PubMed
UniProt	P09651\|ROA1_HUMAN Heterogeneous nuclear ribonucleoprotein A1 (Gene Name=HNRNPA1)