Structure of PDB 4u5s Chain A Binding Site BS01

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 ID

3D0

InChI

InChI=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

InChIKey

ONESZEKAUJQLFI-AMDJRULPSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[CH](O)[CH](NC[CH](COCc1cccnc1)NC(=O)[CH](CCCCN)NC(C)=O)C(=O)N[CH](Cc2ccccc2)C(N)=O
OpenEye OEToolkits 1.9.2	C[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 3.385	C[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 1.9.2	CC(C(C(=O)NC(Cc1ccccc1)C(=O)N)NCC(COCc2cccnc2)NC(=O)C(CCCCN)NC(=O)C)O
ACDLabs 12.01	O=C(N)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C)CCCCN)COCc1cccnc1)C(O)C)Cc2ccccc2

Formula

C30 H45 N7 O6

Name

N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide

PDB chain

4u5s 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	4u5s Selective Targeting of the TPX2 Site of Importin-alpha Using Fragment-Based Ligand Design.
Resolution	2.12 Å
Binding residue (original residue number in PDB)	D280 G281 N319 V321 T322 W357 N361 E396 W399 N403
Binding residue (residue number reindexed from 1)	D209 G210 N248 V250 T251 W286 N290 E325 W328 N332
Annotation score	1
Binding affinity	MOAD: 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
PDBsum	4u5s
PubMed	25899172
UniProt	P52293\|IMA1_MOUSE Importin subunit alpha-1 (Gene Name=Kpna2)

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