Structure of PDB 1yrs Chain B Binding Site BS02

Receptor Information
>1yrs Chain B (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYT
FDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEG
ERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEE
LFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKG
AAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLA
GSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSI
IATISPASLNLEETLSTLEYAHRAKNILNK
Ligand information
Ligand IDL47
InChIInChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1
InChIKeyQBZAPFWYAPXRGQ-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N1N=C(C[CH]1c2cccc(O)c2)c3ccccc3Cl
CACTVS 3.341CC(=O)N1N=C(C[C@H]1c2cccc(O)c2)c3ccccc3Cl
OpenEye OEToolkits 1.5.0CC(=O)N1[C@@H](CC(=N1)c2ccccc2Cl)c3cccc(c3)O
ACDLabs 10.04O=C(N3N=C(c1ccccc1Cl)CC3c2cc(O)ccc2)C
OpenEye OEToolkits 1.5.0CC(=O)N1C(CC(=N1)c2ccccc2Cl)c3cccc(c3)O
FormulaC17 H15 Cl N2 O2
Name3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENOL
ChEMBL
DrugBankDB03996
ZINCZINC000012504084
PDB chain1yrs Chain B Residue 603 [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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PDB1yrs Kinesin spindle protein (KSP) inhibitors. Part 1: The discovery of 3,5-diaryl-4,5-dihydropyrazoles as potent and selective inhibitors of the mitotic kinesin KSP
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 W127 D130 A133 I136 P137 L214 R221
Binding residue
(residue number reindexed from 1)		E99 E101 R102 W110 D113 A116 I119 P120 L197 R204
Annotation score1
Binding affinityMOAD: ic50=450nM
BindingDB: IC50=450nM
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:1yrs, PDBe:1yrs, PDBj:1yrs
PDBsum1yrs
PubMed15808464
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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