Structure of PDB 4u5s Chain A Binding Site BS02

Receptor Information
>4u5s 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 ID3D0
InChIInChI=1S/C30H45N7O6/c1-20(38)27(30(42)37-26(28(32)40)15-22-9-4-3-5-10-22)34-17-24(19-43-18-23-11-8-14-33-16-23)36-29(41)25(35-21(2)39)12-6-7-13-31/h3-5,8-11,14,16,20,24-27,34,38H,6-7,12-13,15,17-19,31H2,1-2H3,(H2,32,40)(H,35,39)(H,36,41)(H,37,42)/t20-,24-,25+,26+,27-/m0/s1
InChIKeyONESZEKAUJQLFI-AMDJRULPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](O)[CH](NC[CH](COCc1cccnc1)NC(=O)[CH](CCCCN)NC(C)=O)C(=O)N[CH](Cc2ccccc2)C(N)=O
OpenEye OEToolkits 1.9.2C[C@@H]([C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N)NC[C@@H](COCc2cccnc2)NC(=O)[C@@H](CCCCN)NC(=O)C)O
CACTVS 3.385C[C@H](O)[C@H](NC[C@@H](COCc1cccnc1)NC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@H](Cc2ccccc2)C(N)=O
OpenEye OEToolkits 1.9.2CC(C(C(=O)NC(Cc1ccccc1)C(=O)N)NCC(COCc2cccnc2)NC(=O)C(CCCCN)NC(=O)C)O
ACDLabs 12.01O=C(N)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C)CCCCN)COCc1cccnc1)C(O)C)Cc2ccccc2
FormulaC30 H45 N7 O6
NameN-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000230470987
PDB chain4u5s Chain A Residue 502 [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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PDB4u5s Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		W142 N146 S149 G150 T155 Q181 W184 N188 D192 N228 W231 N235
Binding residue
(residue number reindexed from 1)		W71 N75 S78 G79 T84 Q110 W113 N117 D121 N157 W160 N164
Annotation score1
Binding affinityMOAD: Kd=3.9mM
PDBbind-CN: -logKd/Ki=2.41,Kd=3.9mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4u5s, PDBe:4u5s, PDBj:4u5s
PDBsum4u5s
PubMed25899172
UniProtP52293|IMA1_MOUSE Importin subunit alpha-1 (Gene Name=Kpna2)

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