Structure of PDB 2qlq Chain B Binding Site BS01

Receptor Information
>2qlq Chain B (length=248) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLQVMKKLRHE
KLVQLYAVVSEEPIYIVTEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQI
ASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARPIKWTAPEAAL
YGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPP
ECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDSR2
InChIInChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
InChIKeyZCIXBBSRVLSRJQ-QPJJXVBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
OpenEye OEToolkits 1.5.0CN(C)CC=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
ACDLabs 10.04Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)/C=C/CN(C)C
CACTVS 3.341CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
FormulaC20 H20 Br N5 O
Name(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
ChEMBLCHEMBL94061
DrugBankDB08564
ZINCZINC000001494103
PDB chain2qlq Chain B Residue 1345 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qlq Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		A293 K295 I336 T338 G344 C345 D348 A390 L393 D404
Binding residue
(residue number reindexed from 1)		A37 K39 I66 T68 G74 C75 D78 A120 L123 D134
Annotation score1
Binding affinityBindingDB: IC50=>27000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D116 R118 A120 N121 D134
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2qlq, PDBe:2qlq, PDBj:2qlq
PDBsum2qlq
PubMed18316192
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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