Structure of PDB 3thb Chain A Binding Site BS02

Receptor Information
>3thb Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLK
PHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLEL
HKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVK
IGDFGLATKVEYDGERKKVLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIM
YTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPT
ARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIA
Ligand information
Ligand ID3TA
InChIInChI=1S/C23H25ClN6S/c1-14-19(9-15(12-25-14)5-4-8-30(2)3)28-23-26-13-16-10-21(31)27-20-11-17(24)6-7-18(20)22(16)29-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,27,31)(H,26,28,29)
InChIKeyMYVQSDVXBZNNLF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4c3n2)c1
ACDLabs 12.01Clc4cc2c(c1nc(ncc1CC(=S)N2)Nc3cc(cnc3C)CCCN(C)C)cc4
OpenEye OEToolkits 1.7.2Cc1c(cc(cn1)CCCN(C)C)Nc2ncc3c(n2)-c4ccc(cc4NC(=S)C3)Cl
FormulaC23 H25 Cl N6 S
Name9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thi one;
MLN0905
ChEMBLCHEMBL1945804
DrugBank
ZINCZINC000082157359
PDB chain3thb Chain A Residue 1 [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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PDB3thb Discovery of a Potent and Orally Bioavailable Benzolactam-Derived Inhibitor of Polo-Like Kinase 1 (MLN0905).
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L59 G60 K61 C67 A80 L132 C133 R136 E140 F183 D194
Binding residue
(residue number reindexed from 1)		L18 G19 K20 C26 A39 L91 C92 R95 E99 F142 D153
Annotation score1
Binding affinityMOAD: ic50=2nM
PDBbind-CN: -logKd/Ki=8.70,IC50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D176 K178 G180 N181 D194 T214
Catalytic site (residue number reindexed from 1) D135 K137 G139 N140 D153 T173
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:3thb, PDBe:3thb, PDBj:3thb
PDBsum3thb
PubMed22070629
UniProtP53350|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)

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