Structure of PDB 4o6l Chain B Binding Site BS01

Receptor Information
>4o6l Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQT
LDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLK
KKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIANQMQPGTVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQI
INQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLA
HPYVQI
Ligand information
Ligand ID2QK
InChIInChI=1S/C29H31ClN4O2/c1-3-26(23-6-4-5-7-25(23)30)31-29(35)20-10-13-27-24(18-20)28(33-32-27)19-8-11-21(12-9-19)36-22-14-16-34(2)17-15-22/h4-13,18,22,26H,3,14-17H2,1-2H3,(H,31,35)(H,32,33)/t26-/m1/s1
InChIKeyXEADJJXUBNVGAN-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(c1ccccc1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3)c4ccc(cc4)OC5CCN(CC5)C
OpenEye OEToolkits 1.7.6CC[C@H](c1ccccc1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3)c4ccc(cc4)OC5CCN(CC5)C
CACTVS 3.385CC[C@@H](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl
CACTVS 3.385CC[CH](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl
ACDLabs 12.01Clc1ccccc1C(NC(=O)c2cc3c(cc2)nnc3c5ccc(OC4CCN(C)CC4)cc5)CC
FormulaC29 H31 Cl N4 O2
NameN-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
ChEMBLCHEMBL3422063
DrugBank
ZINCZINC000146673675
PDB chain4o6l Chain B Residue 1001 [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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PDB4o6l Crystal Structure of TTK kinase domain with an inhibitor: 401498
Resolution2.38 Å
Binding residue
(original residue number in PDB)		I531 G532 S533 G534 V539 A551 K553 I586 M602 C604 G605 I607 L654 I663 D664
Binding residue
(residue number reindexed from 1)		I17 G18 S19 G20 V25 A37 K39 I72 M88 C90 G91 I93 L140 I149 D150
Annotation score1
Binding affinityBindingDB: IC50=1.9nM
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 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

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Molecular Function
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Biological Process
External links
PDB RCSB:4o6l, PDBe:4o6l, PDBj:4o6l
PDBsum4o6l
PubMed
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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