Structure of PDB 4a4o Chain A Binding Site BS02

Receptor Information
>4a4o 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 ID664
InChIInChI=1S/C24H26F3N7O2/c1-32-9-11-34(12-10-32)15-3-4-21(36-24(25,26)27)18(13-15)31-23-29-7-5-17(30-23)20-14-16-19(33(20)2)6-8-28-22(16)35/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,28,35)(H,29,30,31)
InChIKeyCYXABCVHENZAID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc5C(=O)NCCc5n4C)c2
ACDLabs 12.01O=C2c1cc(n(c1CCN2)C)c3nc(ncc3)Nc5cc(N4CCN(C)CC4)ccc5OC(F)(F)F
OpenEye OEToolkits 1.9.2Cn1c(cc2c1CCNC2=O)c3ccnc(n3)Nc4cc(ccc4OC(F)(F)F)N5CCN(CC5)C
FormulaC24 H26 F3 N7 O2
Name1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
ChEMBLCHEMBL1933582
DrugBank
ZINCZINC000043205093
PDB chain4a4o Chain A Residue 1332 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a4o 5-(2-Amino-Pyrimidin-4-Yl)-1H-Pyrrole and 2-(2-Amino-Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolo[3,2-C]Pyridin-4-One Derivatives as New Classes of Selective and Orally Available Polo-Like Kinase 1 Inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R57 L59 G60 K61 G62 C67 A80 K82 C133 R134 R136 S137 E140 F183 D194
Binding residue
(residue number reindexed from 1)		R19 L21 G22 K23 G24 C29 A42 K44 C95 R96 R98 S99 E102 F145 D156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,IC50=0.009uM
BindingDB: IC50=9nM
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:4a4o, PDBe:4a4o, PDBj:4a4o
PDBsum4a4o
PubMed22154349
UniProtP53350|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)

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