Structure of PDB 2fl6 Chain A Binding Site BS02

Receptor Information
>2fl6 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 IDN5T
InChIInChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1
InChIKeyWFFMEXQHWXEKBV-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)C(=O)N1CC(=CC1c2ccccc2)c3cc(ccc3F)F
CACTVS 3.341CN(C)C(=O)N1CC(=C[CH]1c2ccccc2)c3cc(F)ccc3F
ACDLabs 10.04O=C(N(C)C)N2CC(=CC2c1ccccc1)c3cc(F)ccc3F
CACTVS 3.341CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F
OpenEye OEToolkits 1.5.0CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(ccc3F)F
FormulaC19 H18 F2 N2 O
Name(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
ChEMBLCHEMBL380955
DrugBankDB08246
ZINCZINC000028572638
PDB chain2fl6 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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PDB2fl6 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.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 A133 I136 P137 L160 R221 F239
Binding residue
(residue number reindexed from 1)		E99 E101 R102 A116 I119 P120 L143 R204 F222
Annotation score1
Binding affinityMOAD: ic50=38nM
PDBbind-CN: -logKd/Ki=7.42,IC50=38nM
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:2fl6, PDBe:2fl6, PDBj:2fl6
PDBsum2fl6
PubMed16439123
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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