Structure of PDB 3lok Chain A Binding Site BS01

Receptor Information
>3lok Chain A (length=248) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGFGEVWMGTWNGTTRVAIKTLEAQVMKKLRHEK
LVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQIA
SGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLPIKWTAPEAAL
YGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPP
ECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDDJK
InChIInChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKeyHTUBKQUPEREOGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
CACTVS 3.341Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
ACDLabs 10.04Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)\C=C
FormulaC17 H13 Br N4 O
NameN-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
ChEMBLCHEMBL285063
DrugBankDB07662
ZINCZINC000001488208
PDB chain3lok Chain A Residue 1345 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3lok Characterization of irreversible kinase inhibitors by directly detecting covalent bond formation: a tool for dissecting kinase drug resistance
Resolution2.48 Å
Binding residue
(original residue number in PDB)		A293 I294 M338 C345 A390 L393 D404
Binding residue
(residue number reindexed from 1)		A34 I35 M67 C74 A119 L122 D133
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.92,IC50=120nM
BindingDB: IC50=>27000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D115 R117 A119 N120 D133
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:3lok, PDBe:3lok, PDBj:3lok
PDBsum3lok
PubMed21080395
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

[Back to BioLiP]