Structure of PDB 2fme Chain A Binding Site BS01

Receptor Information
>2fme Chain A (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGSSRKTYTFDM
VFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS
PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFD
LLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAK
RTTAATLMNAYSSRSHSVFSVTIHMKVKIGKLNLVDLAGSENIGRINQSL
LTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLN
LEETLSTLEYAHRAKNILNK
Ligand information
Ligand ID3QC
InChIInChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1
InChIKeyHPVCRUIDFODATB-LJQANCHMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N(C)C)N3Cc1c(ccc(c1C)C)C(c2cccc(O)c2)C3
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1C)CN(CC2c3cccc(c3)O)C(=O)N(C)C
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1C)CN(C[C@@H]2c3cccc(c3)O)C(=O)N(C)C
CACTVS 3.341CN(C)C(=O)N1C[CH](c2cccc(O)c2)c3ccc(C)c(C)c3C1
CACTVS 3.341CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c3ccc(C)c(C)c3C1
FormulaC20 H24 N2 O2
Name(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE
ChEMBLCHEMBL205786
DrugBankDB07064
ZINCZINC000013986710
PDB chain2fme Chain A Residue 370 [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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PDB2fme Inhibitors of human mitotic kinesin Eg5: Characterization of the 4-phenyl-tetrahydroisoquinoline lead series
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 W127 D130 A133 I136 P137 Y211 L214 E215
Binding residue
(residue number reindexed from 1)		E96 E98 R99 W107 D110 A113 I116 P117 Y191 L194 E195
Annotation score1
Binding affinityMOAD: ic50=104nM
PDBbind-CN: -logKd/Ki=6.98,IC50=104nM
BindingDB: IC50=306nM
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:2fme, PDBe:2fme, PDBj:2fme
PDBsum2fme
PubMed16458511
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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