Structure of PDB 3w1f Chain A Binding Site BS01

Receptor Information
>3w1f Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPDGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQ
IINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELL
AHPYVQIQT
Ligand information
Ligand ID1O5
InChIInChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)
InChIKeyCITPEYUXGCJVRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4
OpenEye OEToolkits 1.7.6CCOc1cc2c(cc1c3cnn(c3)C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C
ACDLabs 12.01O=S(=O)(N)c4c(ccc(c2nnc1cc(c(OCC)cc12)c3cn(nc3)C)c4)C
FormulaC20 H21 N5 O3 S
Name5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
ChEMBLCHEMBL2380583
DrugBank
ZINCZINC000095921259
PDB chain3w1f 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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PDB3w1f Indazole-based potent and cell-active Mps1 kinase inhibitors: rational design from pan-kinase inhibitor anthrapyrazolone (SP600125)
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K529 I531 Q541 A551 K553 M602 E603 C604 G605 N606 L654 I663
Binding residue
(residue number reindexed from 1)		K14 I16 Q26 A36 K38 M87 E88 C89 G90 N91 L139 I148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.44,IC50=3.67nM
BindingDB: IC50=198nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 D674 T686
Catalytic site (residue number reindexed from 1) D132 K134 N137 D149 D159 T161
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3w1f, PDBe:3w1f, PDBj:3w1f
PDBsum3w1f
PubMed23634759
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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