Structure of PDB 5ntt Chain A Binding Site BS01

Receptor Information
>5ntt Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLYFQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEA
DNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMEYGNIDLN
SWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGML
KLIDFGIANQMQPDTTSVVKDSQVGTVNYMPPEAIKDMSKISPKSDVWSL
GCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKC
CLKRDPKQRISIPELLAHPYVQIQTHP
Ligand information
Ligand IDSVE
InChIInChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43)
InChIKeyJFOAJUGFHDCBJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(CC6)C)CC3)CC
ACDLabs 10.04O=C(Nc1c(cccc1CC)CC)c4nn(c3c2nc(ncc2CCc34)Nc6ccc(C(=O)NC5CCN(C)CC5)cc6OC(F)(F)F)C
CACTVS 3.352CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(C)CC6)nc34
FormulaC35 H39 F3 N8 O3
NameN-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDIN-4-YL)CARBAMOYL]-2-(TRIFLUOROMETHOXY)PHENYL}AMINO)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
ChEMBLCHEMBL1236095
DrugBank
ZINCZINC000058649424
PDB chain5ntt Chain A Residue 801 [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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PDB5ntt Understanding inhibitor resistance in Mps1 kinase through novel biophysical assays and structures.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I531 S537 A551 K553 M602 Y604 G605 N606 D608 S611 L654 I663
Binding residue
(residue number reindexed from 1)		I21 S27 A41 K43 M92 Y94 G95 N96 D98 S101 L144 I153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.75,Kd=1764nM
BindingDB: IC50=182nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 D674 T686
Catalytic site (residue number reindexed from 1) D137 K139 N142 D154 D164 T176
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:5ntt, PDBe:5ntt, PDBj:5ntt
PDBsum5ntt
PubMed28726638
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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