Structure of PDB 5ljj Chain A Binding Site BS01

Receptor Information
>5ljj Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMEYGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQMQPDTDSQVGTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGK
TPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRIS
IPELLAHPYVQIQT
Ligand information
Ligand IDAD5
InChIInChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
InChIKeyZFLJHSQHILSNCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)nc[nH]3)N5CCOCC5
ACDLabs 10.04n2c1ncnc1c(nc2Nc4ccc(N3CCOCC3)cc4)NC5CCCCC5
FormulaC21 H27 N7 O
NameN~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine;
Reversine
ChEMBLCHEMBL188343
DrugBankDB07340
ZINCZINC000003620786
PDB chain5ljj Chain A Residue 901 [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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PDB5ljj Structural basis of reversine selectivity in inhibiting Mps1 more potently than aurora B kinase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I531 A551 E603 G605 N606 I607 D608 L654 Q672 P673
Binding residue
(residue number reindexed from 1)		I17 A37 E89 G91 N92 I93 D94 L140 Q158 P159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.21,Kd=62nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D133 K135 N138 D150 T167
Enzyme Commision number 2.7.12.1: dual-specificity 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:5ljj, PDBe:5ljj, PDBj:5ljj
PDBsum5ljj
PubMed27699881
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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