Structure of PDB 5ta6 Chain A Binding Site BS01

Receptor Information
>5ta6 Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPK
SLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRR
SLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNE
DLEVKIGDFGLATKVEYDGERKKVLCGTPNYIAPEVLSKKGHSFEVDVWS
IGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKML
QTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPS
Ligand information
Ligand ID79D
InChIInChI=1S/C30H37N9O2/c1-4-24-27-23(16-31)33-18-38(27)25-17-32-30(36-28(25)39(24)21-7-5-6-8-21)35-22-10-9-19(15-26(22)41-3)29(40)34-20-11-13-37(2)14-12-20/h9-10,15,17-18,20-21,24H,4-8,11-14H2,1-3H3,(H,34,40)(H,32,35,36)/t24-/m1/s1
InChIKeyUJEXFMKGBVBXPF-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16
ACDLabs 12.01C1(CCCC1)N5C(CC)c6n(c4c5nc(Nc2ccc(cc2OC)C(NC3CCN(C)CC3)=O)nc4)cnc6C#N
CACTVS 3.385CC[CH]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16
OpenEye OEToolkits 2.0.6CCC1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N
OpenEye OEToolkits 2.0.6CC[C@@H]1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N
FormulaC30 H37 N9 O2
Name4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
ChEMBLCHEMBL4074778
DrugBank
ZINCZINC000584905212
PDB chain5ta6 Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ta6 Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L59 K61 C67 V114 L130 L132 C133 R134 R136 F183 D194
Binding residue
(residue number reindexed from 1)		L23 K25 C31 V78 L94 L96 C97 R98 R100 F147 D158
Annotation score1
Binding affinityMOAD: ic50=1.5nM
PDBbind-CN: -logKd/Ki=8.82,IC50=1.5nM
BindingDB: IC50=1.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D176 K178 G180 N181 D194 T214
Catalytic site (residue number reindexed from 1) D140 K142 G144 N145 D158 T178
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:5ta6, PDBe:5ta6, PDBj:5ta6
PDBsum5ta6
PubMed28169164
UniProtP53350|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)

[Back to BioLiP]