Structure of PDB 2x7e Chain A Binding Site BS02

Receptor Information
>2x7e Chain A (length=333) 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
AGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTS
IIATISPASLNLEETLSTLEYAHRAKNILNKPE
Ligand information
Ligand IDX7E
InChIInChI=1S/C19H18F2N2O2S/c1-10-16(18(25)12-6-7-14(20)15(21)9-12)17(22-19(26)23(10)2)11-4-3-5-13(24)8-11/h3-9,17-18,24-25H,1-2H3,(H,22,26)/t17-,18+/m1/s1
InChIKeyWGZRWWKQRQTPSR-MSOLQXFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN1C(=C([CH](O)c2ccc(F)c(F)c2)[CH](NC1=S)c3cccc(O)c3)C
CACTVS 3.352CN1C(=C([C@@H](O)c2ccc(F)c(F)c2)[C@H](NC1=S)c3cccc(O)c3)C
ACDLabs 10.04S=C2NC(c1cccc(O)c1)C(=C(N2C)C)C(O)c3ccc(F)c(F)c3
OpenEye OEToolkits 1.6.1CC1=C(C(NC(=S)N1C)c2cccc(c2)O)C(c3ccc(c(c3)F)F)O
OpenEye OEToolkits 1.6.1CC1=C([C@H](NC(=S)N1C)c2cccc(c2)O)[C@H](c3ccc(c(c3)F)F)O
FormulaC19 H18 F2 N2 O2 S
Name(4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE;
(R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)
ChEMBL
DrugBank
ZINCZINC000103560887
PDB chain2x7e Chain A Residue 1365 [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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PDB2x7e Structural Basis for Inhibition of Eg5 by Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 R119 D130 A133 P137 L160 L214 G217 R221 F239
Binding residue
(residue number reindexed from 1)		E100 G101 E102 R103 D114 A117 P121 L144 L198 G201 R205 F223
Annotation score1
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:2x7e, PDBe:2x7e, PDBj:2x7e
PDBsum2x7e
PubMed20597485
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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