Structure of PDB 4u5l Chain A Binding Site BS01

Receptor Information

>4u5l 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

3D6

InChI

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

InChIKey

KSWNFCZKQDWGEE-KRWDZBQOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cnc1)c2ccc(cc2)CN[C@@H](CCCCN)C(=O)N
ACDLabs 12.01	O=C(N)C(NCc2ccc(c1cccnc1)cc2)CCCCN
OpenEye OEToolkits 1.9.2	c1cc(cnc1)c2ccc(cc2)CNC(CCCCN)C(=O)N
CACTVS 3.385	NCCCC[CH](NCc1ccc(cc1)c2cccnc2)C(N)=O
CACTVS 3.385	NCCCC[C@H](NCc1ccc(cc1)c2cccnc2)C(N)=O

Formula

C18 H24 N4 O

Name

N~2~-[4-(pyridin-3-yl)benzyl]-L-lysinamide

PDB chain

4u5l 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	4u5l Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design.
Resolution	2.53 Å
Binding residue (original residue number in PDB)	V321 T322 G323 N361 A364 E396 W399 N403
Binding residue (residue number reindexed from 1)	V250 T251 G252 N290 A293 E325 W328 N332
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=2.40,Kd=4.0mM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4u5l, PDBe:4u5l, PDBj:4u5l
PDBsum	4u5l
PubMed	25899172
UniProt	P52293\|IMA1_MOUSE Importin subunit alpha-1 (Gene Name=Kpna2)

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