Structure of PDB 2ofv Chain B Binding Site BS01

Receptor Information
>2ofv Chain B (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGAFL
AEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKL
TINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLA
RLIEDPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPIQNLE
GYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFT
Ligand information
Ligand ID242
InChIInChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
InChIKeyYEIASMOUYNOXGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cccc(c1)NC(=O)c4cc(c3cc2c(nc(nc2)N)cc3)c(cc4)C
CACTVS 3.341Cc1ccc(cc1c2ccc3nc(N)ncc3c2)C(=O)Nc4cccc(c4)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1c2ccc3c(c2)cnc(n3)N)C(=O)Nc4cccc(c4)C(F)(F)F
FormulaC23 H17 F3 N4 O
Name3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE;
AMINOQUINAZOLINE 1
ChEMBLCHEMBL385937
DrugBankDB06925
ZINCZINC000014957108
PDB chain2ofv Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ofv Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V259 A271 K273 E288 L291 M292 L300 I314 T316 Y318 M319 L371 I380 A381 D382 F383
Binding residue
(residue number reindexed from 1)		V28 A40 K42 E52 L55 M56 L64 I78 T80 Y82 M83 L135 I144 A145 D146 F147
Annotation score1
Binding affinityMOAD: ic50=0.2nM
BindingDB: IC50=0.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D364 R366 A368 N369 D382
Catalytic site (residue number reindexed from 1) D128 R130 A132 N133 D146
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:2ofv, PDBe:2ofv, PDBj:2ofv
PDBsum2ofv
PubMed16970394
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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