Structure of PDB 4js8 Chain A Binding Site BS01

Receptor Information
>4js8 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQMQPDTVGTVNYMPPEAIKDMSKISPKSDVWSLGCILYYMTYGKT
PFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISI
PELLAHPYVQI
Ligand information
Ligand ID1PF
InChIInChI=1S/C26H33N3O2/c1-29-16-14-22(15-17-29)31-21-12-10-20(11-13-21)26-25-23(27-28-26)8-5-9-24(25)30-18-19-6-3-2-4-7-19/h5,8-13,19,22H,2-4,6-7,14-18H2,1H3,(H,27,28)
InChIKeyZXTGHNQQRVHEIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCC(CC1)Oc2ccc(cc2)c3[nH]nc4cccc(OCC5CCCCC5)c34
OpenEye OEToolkits 1.7.6CN1CCC(CC1)Oc2ccc(cc2)c3c4c(cccc4OCC5CCCCC5)n[nH]3
ACDLabs 12.01O(c4ccc(c2c3c(OCC1CCCCC1)cccc3nn2)cc4)C5CCN(C)CC5
FormulaC26 H33 N3 O2
Name4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2H-indazole
ChEMBL
DrugBank
ZINCZINC000098208000
PDB chain4js8 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4js8 Crystal structure of TTK kinase domain with an inhibitor: 401348
Resolution1.94 Å
Binding residue
(original residue number in PDB)		I531 A551 I586 M602 E603 G605 I607 D608 L654 I663 P673 T675
Binding residue
(residue number reindexed from 1)		I17 A37 I72 M88 E89 G91 I93 D94 L140 I149 P159 T161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 D674 T686
Catalytic site (residue number reindexed from 1) D133 K135 N138 D150 D160 T164
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:4js8, PDBe:4js8, PDBj:4js8
PDBsum4js8
PubMed
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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