Structure of PDB 2q2y Chain A Binding Site BS02

Receptor Information
>2q2y Chain A (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 IDMKR
InChIInChI=1S/C27H31FN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/m0/s1
InChIKeyBWKAHABETZLDBG-AHKZPQOWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)C1=NN2c3cc(ccc3OC[C@H]2[C@@]1(CCCN4CCN(CC4)C(=O)C)c5ccccc5)F
OpenEye OEToolkits 1.5.0CC(=O)C1=NN2c3cc(ccc3OCC2C1(CCCN4CCN(CC4)C(=O)C)c5ccccc5)F
CACTVS 3.341CC(=O)N1CCN(CCC[C]2([CH]3COc4ccc(F)cc4N3N=C2C(C)=O)c5ccccc5)CC1
CACTVS 3.341CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c5ccccc5)CC1
ACDLabs 10.04O=C(N1CCN(CC1)CCCC3(C(=NN2c4c(OCC23)ccc(F)c4)C(=O)C)c5ccccc5)C
FormulaC27 H31 F N4 O3
Name1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE
ChEMBLCHEMBL250125
DrugBank
ZINCZINC000016052415
PDB chain2q2y Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q2y Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 A133 Y211 L214 E215 G217
Binding residue
(residue number reindexed from 1)		E99 E101 R102 A116 Y194 L197 E198 G200
Annotation score1
Binding affinityMOAD: ic50=1.6nM
PDBbind-CN: -logKd/Ki=8.80,IC50=1.6nM
BindingDB: IC50=1.6nM
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:2q2y, PDBe:2q2y, PDBj:2q2y
PDBsum2q2y
PubMed17766111
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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