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Structure of PDB 2oo8 Chain X Binding Site BS01

Receptor Information
>2oo8 Chain X (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQVLKARIRMDAAIKRMKEKDDHRDFAGELEVLCKLGHHPNIINLLGACE
HYLAIEYAPHGNLLDFLRKSRVLETDPAFAIANSTASTLSSQQLLHFAAD
VARGMDYLSQKQFIHRDLAARNILVGENYVAKIADFGLMGRLPVRWMAIE
SLNYSVYTTNSDVWSYGVLLWEIVSLGGTPYCGMTCAELYEKLPQGYRLE
KPLNCDDEVYDLMRQCWREKPYERPSFAQILVSLNRMLEERKTYVNTTLY
EKFTYAGID
Ligand information
Ligand IDRAJ
InChIInChI=1S/C29H29F3N6O/c1-19-8-9-21(16-26(19)37-27-24(7-4-11-34-27)25-10-12-33-18-35-25)28(39)36-23-15-20(6-5-13-38(2)3)14-22(17-23)29(30,31)32/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,34,37)(H,36,39)
InChIKeyOHHGYJBFPVJURR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc(cc(c1)NC(=O)c2cc(c(cc2)C)Nc3ncccc3c4ncncc4)CCCN(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CCCN(C)C
CACTVS 3.341CN(C)CCCc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3c4ccncn4)c2)cc(c1)C(F)(F)F
FormulaC29 H29 F3 N6 O
NameN-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE
ChEMBLCHEMBL221484
DrugBank
ZINCZINC000008582033
PDB chain2oo8 Chain X Residue 1 [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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PDB2oo8 Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A853 E872 L876 I886 I902 Y904 A905 H962 A981 D982 F983
Binding residue
(residue number reindexed from 1)		A13 E29 L33 I43 I55 Y57 A58 H115 A134 D135 F136
Annotation score1
Binding affinityMOAD: ic50=1nM
PDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) N969 D982
Catalytic site (residue number reindexed from 1) N122 D135
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2oo8, PDBe:2oo8, PDBj:2oo8
PDBsum2oo8
PubMed17350837
UniProtQ02763|TIE2_HUMAN Angiopoietin-1 receptor (Gene Name=TEK)

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