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Structure of PDB 2x7c Chain A Binding Site BS02

Receptor Information
>2x7c Chain A (length=332) 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
IATISPASLNLEETLSTLEYAHRAKNILNKPE
Ligand information
Ligand IDKZ9
InChIInChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1
InChIKeyBJTGVSGWTIUCSM-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Oc1cccc(c1)[CH]2NC(=S)NC3=C2C(=O)CCC3
OpenEye OEToolkits 1.6.1c1cc(cc(c1)O)C2C3=C(CCCC3=O)NC(=S)N2
OpenEye OEToolkits 1.6.1c1cc(cc(c1)O)[C@H]2C3=C(CCCC3=O)NC(=S)N2
ACDLabs 10.04O=C3C1=C(NC(=S)NC1c2cccc(O)c2)CCC3
CACTVS 3.352Oc1cccc(c1)[C@@H]2NC(=S)NC3=C2C(=O)CCC3
FormulaC14 H14 N2 O2 S
Name(S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE;
(4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
ChEMBLCHEMBL1213954
DrugBank
ZINCZINC000002601603
PDB chain2x7c Chain A Residue 1365 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x7c Structural Basis for Inhibition of Eg5 by Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 D130 A133 I136 P137 Y211
Binding residue
(residue number reindexed from 1)		E99 E101 R102 D113 A116 I119 P120 Y194
Annotation score1
Binding affinityMOAD: ic50=2uM
PDBbind-CN: -logKd/Ki=5.70,IC50=2uM
BindingDB: IC50=2000nM
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:2x7c, PDBe:2x7c, PDBj:2x7c
PDBsum2x7c
PubMed20597485
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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