Structure of PDB 2fl2 Chain A Binding Site BS02

Receptor Information
>2fl2 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 IDN4T
InChIInChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1
InChIKeyVCOUEHUEFUDZIS-PMACEKPBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](C1CC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F
ACDLabs 10.04O=C(N2CC(=CC2c1ccccc1)c3cc(F)ccc3F)C(N)C4CC4
CACTVS 3.341N[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H]2C=C(CN2C(=O)[C@H](C3CC3)N)c4cc(ccc4F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2C=C(CN2C(=O)C(C3CC3)N)c4cc(ccc4F)F
FormulaC21 H20 F2 N2 O
Name(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE
ChEMBLCHEMBL204459
DrugBankDB08244
ZINCZINC000013982540
PDB chain2fl2 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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PDB2fl2 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 Y211 L214 E215 G217 F239
Binding residue
(residue number reindexed from 1)		E99 E101 R102 A116 I119 P120 L143 Y194 L197 E198 G200 F222
Annotation score1
Binding affinityMOAD: ic50=2nM
PDBbind-CN: -logKd/Ki=8.70,IC50=2.0nM
BindingDB: IC50=2nM
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:2fl2, PDBe:2fl2, PDBj:2fl2
PDBsum2fl2
PubMed16439123
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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