Structure of PDB 2fky Chain A Binding Site BS02

Receptor Information
>2fky 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 IDN2T
InChIInChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
InChIKeyNKLVBHMAIMEVEH-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(ccc4F)F
CACTVS 3.341CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F
ACDLabs 10.04Fc1cc(c(F)cc1)C4=CC(c2ccccc2)N(C(=O)N(C)C3CCNCC3)C4
CACTVS 3.341CN(C1CCNCC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F
OpenEye OEToolkits 1.5.0CN(C1CCNCC1)C(=O)N2CC(=CC2c3ccccc3)c4cc(ccc4F)F
FormulaC23 H25 F2 N3 O
Name(2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
ChEMBLCHEMBL205437
DrugBankDB08239
ZINCZINC000013982377
PDB chain2fky 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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PDB2fky Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 W127 A133 I136 P137 L160 Y211 L214 G217 R221 F239
Binding residue
(residue number reindexed from 1)		E99 E101 R102 W110 A116 I119 P120 L143 Y194 L197 G200 R204 F222
Annotation score1
Binding affinityMOAD: ic50=2.6nM
PDBbind-CN: -logKd/Ki=8.59,IC50=2.6nM
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:2fky, PDBe:2fky, PDBj:2fky
PDBsum2fky
PubMed16439123
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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