Structure of PDB 2p4i Chain B Binding Site BS01

Receptor Information
>2p4i Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQVLKARIRMDAAIKRMKEKDDHRDFAGELEVLCKLGHHPNIINLLGACE
HYLAIEYAPHGNLLDFLRKSRVLETDPAFAIANSTASTLSSQQLLHFAAD
VARGMDYLSQKQFIHRDLAARNILVGENYVAKIADFGLGRLPVRWMAIES
LNYSVYTTNSDVWSYGVLLWEIVSLGGTPYCGMTCAELYEKLPQGYRLEK
PLNCDDEVYDLMRQCWREKPYERPSFAQILVSLNRMLEERKTYVNTTLYE
KFTYAGID
Ligand information
Ligand IDMR9
InChIInChI=1S/C29H27F3N6O3/c1-18-5-6-19(16-25(18)41-27-21(4-3-10-34-27)22-9-11-35-28(33-2)37-22)26(39)36-23-17-20(29(30,31)32)7-8-24(23)38-12-14-40-15-13-38/h3-11,16-17H,12-15H2,1-2H3,(H,36,39)(H,33,35,37)
InChIKeyHHKWHHAJTWLRKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c2cc(c(N1CCOCC1)cc2)NC(=O)c5ccc(c(Oc4ncccc4c3nc(ncc3)NC)c5)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
FormulaC29 H27 F3 N6 O3
Name4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
ChEMBLCHEMBL219158
DrugBank
ZINCZINC000014957237
PDB chain2p4i Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p4i Evolution of a highly selective and potent 2-(pyridin-2-yl)-1,3,5-triazine Tie-2 kinase inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K855 E872 L876 I886 I902 Y904 A905 F960 H962 L971 I980 A981 D982 F983
Binding residue
(residue number reindexed from 1)		K15 E29 L33 I43 I55 Y57 A58 F113 H115 L124 I133 A134 D135 F136
Annotation score1
Binding affinityMOAD: ic50=10nM
BindingDB: IC50=10nM
Enzymatic activity
Catalytic site (original residue number in PDB) D964 A966 R968 N969 D982 R999
Catalytic site (residue number reindexed from 1) D117 A119 R121 N122 D135 R140
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
View graph for
Biological Process
External links
PDB RCSB:2p4i, PDBe:2p4i, PDBj:2p4i
PDBsum2p4i
PubMed17253678
UniProtQ02763|TIE2_HUMAN Angiopoietin-1 receptor (Gene Name=TEK)

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