Structure of PDB 4u5o Chain A Binding Site BS01

Receptor Information
>4u5o 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 ID3D5
InChIInChI=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-/m1/s1
InChIKeyKSWNFCZKQDWGEE-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCC[C@@H](NCc1ccc(cc1)c2cccnc2)C(N)=O
ACDLabs 12.01O=C(N)C(NCc2ccc(c1cccnc1)cc2)CCCCN
OpenEye OEToolkits 1.9.2c1cc(cnc1)c2ccc(cc2)CNC(CCCCN)C(=O)N
CACTVS 3.385NCCCC[CH](NCc1ccc(cc1)c2cccnc2)C(N)=O
OpenEye OEToolkits 1.9.2c1cc(cnc1)c2ccc(cc2)CN[C@H](CCCCN)C(=O)N
FormulaC18 H24 N4 O
NameN~2~-[4-(pyridin-3-yl)benzyl]-D-lysinamide
ChEMBL
DrugBank
ZINCZINC000230470932
PDB chain4u5o Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4u5o Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V321 S360 N361 E396 W399 N403
Binding residue
(residue number reindexed from 1)		V250 S289 N290 E325 W328 N332
Annotation score1
Binding affinityMOAD: Kd=3.8mM
PDBbind-CN: -logKd/Ki=2.42,Kd=3.8mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4u5o, PDBe:4u5o, PDBj:4u5o
PDBsum4u5o
PubMed25899172
UniProtP52293|IMA1_MOUSE Importin subunit alpha-1 (Gene Name=Kpna2)

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