Structure of PDB 2yac Chain A Binding Site BS01

Receptor Information
>2yac 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 ID937
InChIInChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)
InChIKeyQHLVBNKYJGBCQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CN1CCN(CC1)c2ccc(c(c2)Nc3ncc4c(n3)-c5c(c(nn5CCO)C(=O)N)CC4)OC(F)(F)F
CACTVS 3.352CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(CCO)c5c4n3)C(N)=O)c2
FormulaC24 H27 F3 N8 O3
Name1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G]INDAZOLE-3-CARBOXAMIDE
ChEMBLCHEMBL1738758
DrugBankDB15110
ZINCZINC000043196885
PDB chain2yac Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yac Nms-P937, a 4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline Derivative as Potent and Selective Polo-Like Kinase 1 Inhibitor.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R57 L59 G60 C67 A80 K82 L130 C133 R134 R136 S137 E140 F183 D194 A328
Binding residue
(residue number reindexed from 1)		R19 L21 G22 C29 A42 K44 L92 C95 R96 R98 S99 E102 F145 D156 A290
Annotation score1
Binding affinityMOAD: ic50=0.002uM
PDBbind-CN: -logKd/Ki=8.70,IC50=0.002uM
BindingDB: IC50=3nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2yac, PDBe:2yac, PDBj:2yac
PDBsum2yac
PubMed21470862
UniProtP53350|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)

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