Structure of PDB 3l9h Chain A Binding Site BS02

Receptor Information
>3l9h Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKT
YTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTM
EGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYN
EELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILE
KGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVD
LAGSENINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTS
IIATISPASLNLEETLSTLEYAHRAKNILNK
Ligand information
Ligand IDEMQ
InChIInChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
InChIKeyMARIUIDCPUZLKZ-FUKQBSRTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352
OpenEye OEToolkits 1.7.0		CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.0CN(C)CCNC(=O)NCC1CCC2C(Nc3ccc(cc3C2O1)C(F)(F)F)c4ccccc4
CACTVS 3.352CN(C)CCNC(=O)NC[CH]1CC[CH]2[CH](Nc3ccc(cc3[CH]2O1)C(F)(F)F)c4ccccc4
FormulaC25 H31 F3 N4 O2
Name1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea
ChEMBLCHEMBL1077204
DrugBank
ZINCZINC000044460257
PDB chain3l9h Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3l9h The discovery and optimization of hexahydro-2H-pyrano[3,2-c]quinolines (HHPQs) as potent and selective inhibitors of the mitotic kinesin-5.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 W127 A133 P137 L160 L214 A218 R221
Binding residue
(residue number reindexed from 1)		E101 E103 R104 W112 A118 P122 L145 L199 A203 R206
Annotation score1
Binding affinityMOAD: ic50=8nM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
BindingDB: IC50=8nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003777 microtubule motor activity
GO:0005524 ATP binding
GO:0008017 microtubule binding
Biological Process
GO:0007018 microtubule-based movement

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3l9h, PDBe:3l9h, PDBj:3l9h
PDBsum3l9h
PubMed20149654
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

[Back to BioLiP]