Structure of PDB 4jt3 Chain A Binding Site BS01

Receptor Information
>4jt3 Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQMGTVNYMPPEAIKDMSPKSDVWSLGCILYYMTYGKTPFQQIINQ
ISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPY
VQIQ
Ligand information
Ligand ID1PH
InChIInChI=1S/C21H18N4O3S/c22-29(27,28)17-8-4-7-15(12-17)21-18-13-16(9-10-19(18)24-25-21)23-20(26)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,26)(H,24,25)(H2,22,27,28)
InChIKeyWCYCISQGDVZZOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1cccc(c1)c2[nH]nc3ccc(NC(=O)Cc4ccccc4)cc23
ACDLabs 12.01O=S(=O)(N)c4cccc(c1c2cc(ccc2nn1)NC(=O)Cc3ccccc3)c4
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(=O)Nc2ccc3c(c2)c([nH]n3)c4cccc(c4)S(=O)(=O)N
FormulaC21 H18 N4 O3 S
Name2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]acetamide
ChEMBLCHEMBL3330255
DrugBank
ZINCZINC000098208001
PDB chain4jt3 Chain A Residue 805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jt3 Crystal Structure of TTK kinase domain with an inhibitor: 400740
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I531 S533 V539 Q541 K553 M602 C604 G605 N606 L654 I663
Binding residue
(residue number reindexed from 1)		I17 S19 V25 Q27 K39 M88 C90 G91 N92 L140 I149
Annotation score1
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 T159
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:4jt3, PDBe:4jt3, PDBj:4jt3
PDBsum4jt3
PubMed
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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