Structure of PDB 3kb7 Chain A Binding Site BS01

Receptor Information
>3kb7 Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSL
LLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSL
LELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDL
EVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIG
CIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQT
DPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIA
Ligand information
Ligand ID071
InChIInChI=1S/C23H28N8O2/c1-29-8-10-31(11-9-29)15-5-7-18(33-3)17(12-15)26-23-25-13-14-4-6-16-20(22(24)32)28-30(2)21(16)19(14)27-23/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,24,32)(H,25,26,27)
InChIKeySWTRIZHCIUWGAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C)CC4)ccc5OC)C)N
OpenEye OEToolkits 1.7.0Cn1c-2c(c(n1)C(=O)N)CCc3c2nc(nc3)Nc4cc(ccc4OC)N5CCN(CC5)C
CACTVS 3.352COc1ccc(cc1Nc2ncc3CCc4c(nn(C)c4c3n2)C(N)=O)N5CCN(C)CC5
FormulaC23 H28 N8 O2
Name8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
ChEMBLCHEMBL1094408
DrugBank
ZINCZINC000049113058
PDB chain3kb7 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kb7 Identification of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as a new class of orally and selective Polo-like kinase 1 inhibitors
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L59 C67 A80 K82 C133 R136 S137 E140 F183 D194
Binding residue
(residue number reindexed from 1)		L21 C29 A42 K44 C95 R98 S99 E102 F145 D156
Annotation score1
Binding affinityMOAD: ic50=0.007uM
PDBbind-CN: -logKd/Ki=8.15,IC50=7nM
BindingDB: IC50=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D176 K178 G180 N181 D194 T214
Catalytic site (residue number reindexed from 1) D138 K140 G142 N143 D156 T176
Enzyme Commision number 2.7.11.21: polo kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3kb7, PDBe:3kb7, PDBj:3kb7
PDBsum3kb7
PubMed20397705
UniProtP53350|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)

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