Structure of PDB 2og8 Chain B Binding Site BS01

Receptor Information
>2og8 Chain B (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAF
LAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIK
LTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGL
APIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQ
NLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTA
Ligand information
Ligand ID1N8
InChIInChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyYGLITMMDQOZAHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc(c(NC(=O)CN(CC)CC)cc1)NC(=O)c4cc(c3cc2c(nc(nc2)NC)cc3)c(cc4)C
OpenEye OEToolkits 1.5.0CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(c(c2)c3ccc4c(c3)cnc(n4)NC)C)C(F)(F)F
CACTVS 3.341CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(C)c(c2)c3ccc4nc(NC)ncc4c3)C(F)(F)F
FormulaC30 H31 F3 N6 O2
NameN-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE;
AMINOQUINAZOLINE 36
ChEMBLCHEMBL212953
DrugBank
ZINCZINC000016052295
PDB chain2og8 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2og8 Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A271 E288 L300 T316 Y318 M319 Y360 L371 A381 D382 F383
Binding residue
(residue number reindexed from 1)		A36 E53 L65 T81 Y83 M84 Y125 L136 A146 D147 F148
Annotation score1
Binding affinityMOAD: ic50=0.5nM
BindingDB: IC50=0.500000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D364 R366 A368 N369 D382
Catalytic site (residue number reindexed from 1) D129 R131 A133 N134 D147
Enzyme Commision number 2.7.10.2: non-specific 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:2og8, PDBe:2og8, PDBj:2og8
PDBsum2og8
PubMed16970394
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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