Structure of PDB 2qlq Chain A Binding Site BS01

Receptor Information
>2qlq Chain A (length=245) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLAQVMKKLR
HEKLVQLYAVVSEPIYIVTEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQ
IASGMAYVERMNYVHRDLRAANILVGENLVCKVADFPIKWTAPEAALYGR
FTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECP
ESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
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 A 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)		V281 A293 K295 T338 M341 C345 D348 L393 D404
Binding residue
(residue number reindexed from 1)		V26 A38 K40 T69 M72 C76 D79 L124 D135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.63,IC50=236nM
BindingDB: IC50=>27000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D117 R119 A121 N122 D135
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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