Structure of PDB 5mrb Chain A Binding Site BS01

Receptor Information
>5mrb 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]
YFQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQ
TLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMEYGNIDLNSWL
KKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLI
DFGIANQMQPDTTSQVGTVNYMPPEAIKDISPKSDVWSLGCILYYMTYGK
TPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRIS
IPELLAHPYVQIQT
Ligand information
Ligand IDC5N
InChIInChI=1S/C33H40N8O2/c1-6-21-9-8-10-22(7-2)28(21)36-32(42)30-25-13-11-23-20-34-33(37-29(23)31(25)40(4)38-30)35-26-14-12-24(19-27(26)43-5)41-17-15-39(3)16-18-41/h8-10,12,14,19-20H,6-7,11,13,15-18H2,1-5H3,(H,36,42)(H,34,35,37)
InChIKeyDHKBTAOKHPQHKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5OC)N6CCN(CC6)C)CC3)CC
FormulaC33 H40 N8 O2
Name~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
ChEMBLCHEMBL4757879
DrugBank
ZINC
PDB chain5mrb 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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PDB5mrb Understanding inhibitor resistance in Mps1 kinase through novel biophysical assays and structures.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I531 S533 A551 K553 Y604 G605 D608 S611 L654 I663
Binding residue
(residue number reindexed from 1)		I18 S20 A38 K40 Y91 G92 D95 S98 L141 I150
Annotation score1
Binding affinityMOAD: Kd=471nM
PDBbind-CN: -logKd/Ki=6.33,Kd=471nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D134 K136 N139 D151 T168
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:5mrb, PDBe:5mrb, PDBj:5mrb
PDBsum5mrb
PubMed28726638
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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