Structure of PDB 2wqb Chain A Binding Site BS01

Receptor Information
>2wqb Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YPVLDWNDIKFQDVIGEGGQVLKARIKKDGLRMDAAIKRMKELEVLCKLG
HHPNIINLLGACEHRGYLYLAIEYAPHGNLLDFLRKSRVLETDPAFAIAN
STASTLSSQQLLHFAADVARGMDYLSQKQFIHRNLAARNILVGENYVAKI
ADFGLSRGQEVYVKKTGRLPVRWMAIESLNYSVYTTNSDVWSYGVLLWEI
VSLGGTPYCGMTCAELYEKLPQGYRLEKPLNCDDEVYDLMRQCWREKPYE
RPSFAQILVSLNRMLEERKTYVNTTLYEKFTYAGIDCSA
Ligand information
Ligand IDQQ1
InChIInChI=1S/C21H22N6S/c22-19-17-20(24-12-23-19)28-21(26-17)18-16(15-9-5-2-6-10-15)25-13-27(18)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14H,1,3-4,7-8,11H2,(H2,22,23,24)
InChIKeyFACMGTJQTMTYEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2nc(sc2nc1)c3c(ncn3CC4CCCCC4)c5ccccc5)N
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2c(n(cn2)CC3CCCCC3)c4nc5c(ncnc5s4)N
CACTVS 3.352Nc1ncnc2sc(nc12)c3n(CC4CCCCC4)cnc3c5ccccc5
FormulaC21 H22 N6 S
Name2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE
ChEMBLCHEMBL1079589
DrugBank
ZINCZINC000038625904
PDB chain2wqb Chain A Residue 2121 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wqb Novel Thienopyrimidine and Thiazolopyrimidine Kinase Inhibitors with Activity Against Tie-2 in Vitro and in Vivo.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		A853 K855 I902 E903 Y904 A905 N969 F983
Binding residue
(residue number reindexed from 1)		A36 K38 I72 E73 Y74 A75 N139 F153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.27,IC50=0.54uM
BindingDB: IC50=540nM
Enzymatic activity
Catalytic site (original residue number in PDB) N964 A966 R968 N969 D982 Y992 R999
Catalytic site (residue number reindexed from 1) N134 A136 R138 N139 D152 Y162 R168
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:2wqb, PDBe:2wqb, PDBj:2wqb
PDBsum2wqb
PubMed19854647
UniProtQ02763|TIE2_HUMAN Angiopoietin-1 receptor (Gene Name=TEK)

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