Structure of PDB 2uyi Chain B Binding Site BS02

Receptor Information
>2uyi Chain B (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 IDK02
InChIInChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyUQKSYQYWUHUIEH-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[C@@H](C)Cc13
ACDLabs 10.04O=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)C)N(CC)CC
CACTVS 3.341CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[CH](C)Cc13
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)C
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CC[C@H](C2)C
FormulaC19 H24 N2 O2 S2
Name(5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
ChEMBL
DrugBankDB08033
ZINCZINC000016052555
PDB chain2uyi Chain B Residue 604 [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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PDB2uyi Synthesis and Sar of Thiophene Containing Kinesin Spindle Protein (Ksp) Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 W127 A133 P137 Y211 L214 E215 R221
Binding residue
(residue number reindexed from 1)		E101 E103 R104 W112 A118 P122 Y196 L199 E200 R206
Annotation score1
Binding affinityMOAD: ic50=0.48uM
BindingDB: IC50=480nM
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:2uyi, PDBe:2uyi, PDBj:2uyi
PDBsum2uyi
PubMed17498954
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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