Structure of PDB 1q0b Chain A Binding Site BS02

Receptor Information
>1q0b Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKT
YTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTM
EGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYN
EELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILE
KGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVD
LAGSENINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTS
IIATISPASLNLEETLSTLEYAHRAKNILNK
Ligand information
Ligand IDNAT
InChIInChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1
InChIKeyLOBCDGHHHHGHFA-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOC(=O)C1=C(C)NC(=S)N[CH]1c2cccc(O)c2
OpenEye OEToolkits 1.5.0CCOC(=O)C1=C(NC(=S)N[C@H]1c2cccc(c2)O)C
OpenEye OEToolkits 1.5.0CCOC(=O)C1=C(NC(=S)NC1c2cccc(c2)O)C
CACTVS 3.341CCOC(=O)C1=C(C)NC(=S)N[C@H]1c2cccc(O)c2
ACDLabs 10.04S=C2NC(c1cc(O)ccc1)C(=C(N2)C)C(=O)OCC
FormulaC14 H16 N2 O3 S
NameETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE;
MONASTROL
ChEMBLCHEMBL254432
DrugBankDB04331
ZINCZINC000004425506
PDB chain1q0b Chain A Residue 604 [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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PDB1q0b Inhibition of a mitotic motor protein: where, how, and conformational consequences
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E116 E118 R119 W127 D130 A133 I136 P137 Y211
Binding residue
(residue number reindexed from 1)		E101 E103 R104 W112 D115 A118 I121 P122 Y196
Annotation score1
Binding affinityMOAD: ic50=6.7uM
PDBbind-CN: -logKd/Ki=5.17,IC50=6.7uM
BindingDB: IC50=10000nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1q0b, PDBe:1q0b, PDBj:1q0b
PDBsum1q0b
PubMed14672662
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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