Structure of PDB 4u54 Chain A Binding Site BS01

Receptor Information

>4u54 Chain A (length=425) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPK
FVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLAS
PHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLAC
GYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCW
AISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTG
TDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQV
VNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIE
PLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKI
EALQRHENESVYKASLNLIEKYFSV

Ligand information

Ligand ID

3C5

InChI

InChI=1S/C13H14N2/c1-14-9-11-4-2-5-12(8-11)13-6-3-7-15-10-13/h2-8,10,14H,9H2,1H3

InChIKey

LZJRRTLTBULOHU-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.9.2	CNCc1cccc(c1)c2cccnc2
ACDLabs 12.01	n2cccc(c1cc(ccc1)CNC)c2

Formula

C13 H14 N2

Name

N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine

PDB chain

4u54 Chain A Residue 501 [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	4u54 Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design.
Resolution	2.41 Å
Binding residue (original residue number in PDB)	N361 E396 W399 N403
Binding residue (residue number reindexed from 1)	N288 E323 W326 N330
Annotation score	1
Binding affinity	MOAD: Kd=8.7mM PDBbind-CN: -logKd/Ki=2.06,Kd=8.7mM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4u54, PDBe:4u54, PDBj:4u54
PDBsum	4u54
PubMed	25899172
UniProt	P52293\|IMA1_MOUSE Importin subunit alpha-1 (Gene Name=Kpna2)

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