Structure of PDB 2pg2 Chain B Binding Site BS02

Receptor Information
>2pg2 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 IDK01
InChIInChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)
InChIKeyNZTHBWHANVWSRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1c3c(sc1NC(=O)c2sccc2)CCCC3)N(CC)CC
CACTVS 3.341CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc13
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCCC2
FormulaC18 H22 N2 O2 S2
NameN,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
ChEMBLCHEMBL228369
DrugBankDB08032
ZINCZINC000000953703
PDB chain2pg2 Chain B Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pg2 Synthesis and SAR of thiophene containing kinesin spindle protein (KSP) inhibitors
Resolution1.849 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 W127 A133 P137 Y211
Binding residue
(residue number reindexed from 1)		E101 E103 R104 W112 A118 P122 Y196
Annotation score1
Binding affinityMOAD: ic50=1.7uM
PDBbind-CN: -logKd/Ki=5.77,IC50=1.7uM
BindingDB: IC50=1700nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2pg2, PDBe:2pg2, PDBj:2pg2
PDBsum2pg2
PubMed17498954
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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