Structure of PDB 2x7d Chain B Binding Site BS03

Receptor Information
>2x7d Chain B (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTY
TFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTME
GERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNE
ELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEK
GAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDL
AGSENINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSI
IATISPASLNLEETLSTLEYAHRAKNILNKPEVN
Ligand information
Ligand IDEGB
InChIInChI=1S/C16H18N2O2S/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-4-3-5-10(19)6-9/h3-6,14,19H,7-8H2,1-2H3,(H2,17,18,21)/t14-/m0/s1
InChIKeyRUOOPLOUUAYNPY-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1(CC2=C([C@@H](NC(=S)N2)c3cccc(c3)O)C(=O)C1)C
ACDLabs 10.04O=C3C1=C(NC(=S)NC1c2cccc(O)c2)CC(C3)(C)C
OpenEye OEToolkits 1.6.1CC1(CC2=C(C(NC(=S)N2)c3cccc(c3)O)C(=O)C1)C
CACTVS 3.352CC1(C)CC(=O)C2=C(C1)NC(=S)N[CH]2c3cccc(O)c3
CACTVS 3.352CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c3cccc(O)c3
FormulaC16 H18 N2 O2 S
Name(4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6,7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE
ChEMBLCHEMBL1213955
DrugBank
ZINCZINC000022309237
PDB chain2x7d Chain B Residue 1369 [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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PDB2x7d Structural Basis for Inhibition of Eg5 by Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 W127 D130 A133 I136 P137 Y211 A218
Binding residue
(residue number reindexed from 1)		E100 E102 R103 W111 D114 A117 I120 P121 Y195 A202
Annotation score1
Binding affinityMOAD: ic50=200nM
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:2x7d, PDBe:2x7d, PDBj:2x7d
PDBsum2x7d
PubMed20597485
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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