Structure of PDB 4u5u Chain A Binding Site BS01

Receptor Information

>4u5u Chain A (length=426) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLI
PKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLL
ASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTL
ACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADS
CWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIV
TGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQ
QVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGI
IEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLD
KIEALQRHENESVYKASLNLIEKYFS

Ligand information

Ligand ID

3D2

InChI

InChI=1S/C18H24N4O/c19-9-2-1-8-17(18(20)23)22-12-14-5-3-6-15(11-14)16-7-4-10-21-13-16/h3-7,10-11,13,17,22H,1-2,8-9,12,19H2,(H2,20,23)/t17-/m0/s1

InChIKey

HSVQHUWOLRPWEF-KRWDZBQOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)c2cccnc2)CNC(CCCCN)C(=O)N
ACDLabs 12.01	O=C(N)C(NCc2cc(c1cccnc1)ccc2)CCCCN
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)c2cccnc2)CN[C@@H](CCCCN)C(=O)N
CACTVS 3.385	NCCCC[CH](NCc1cccc(c1)c2cccnc2)C(N)=O
CACTVS 3.385	NCCCC[C@H](NCc1cccc(c1)c2cccnc2)C(N)=O

Formula

C18 H24 N4 O

Name

N~2~-[3-(pyridin-3-yl)benzyl]-L-lysinamide

PDB chain

4u5u 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	4u5u Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design.
Resolution	1.96 Å
Binding residue (original residue number in PDB)	N361 A364 E396 W399 N403
Binding residue (residue number reindexed from 1)	N290 A293 E325 W328 N332
Annotation score	1
Binding affinity	MOAD: Kd=1.3mM PDBbind-CN: -logKd/Ki=2.89,Kd=1.3mM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4u5u, PDBe:4u5u, PDBj:4u5u
PDBsum	4u5u
PubMed	25899172
UniProt	P52293\|IMA1_MOUSE Importin subunit alpha-1 (Gene Name=Kpna2)

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