Structure of PDB 2uym Chain B Binding Site BS02

Receptor Information
>2uym 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 IDK03
InChIInChI=1S/C20H26N2O2S2/c1-5-22(6-2)19(24)16-13-12-20(3,4)10-9-14(13)26-18(16)21-17(23)15-8-7-11-25-15/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,21,23)
InChIKeyBCQPPORYBRTCLZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)(C)C
CACTVS 3.341CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCC(C)(C)Cc13
ACDLabs 10.04O=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)(C)C)N(CC)CC
FormulaC20 H26 N2 O2 S2
NameN,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
ChEMBLCHEMBL390721
DrugBank
ZINCZINC000016052557
PDB chain2uym 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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PDB2uym Synthesis and Sar of Thiophene Containing Kinesin Spindle Protein (Ksp) Inhibitors.
Resolution2.11 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=3.1uM
BindingDB: IC50=3100nM
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:2uym, PDBe:2uym, PDBj:2uym
PDBsum2uym
PubMed17498954
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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