Structure of PDB 2qq7 Chain A Binding Site BS01

Receptor Information
>2qq7 Chain A (length=251) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGFGEVWMGTWNGTTRVAIKTLQEAQVMKKLR
HEKLVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMGKYLRLPQLVDMAA
QIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLPIKWTAPE
AALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMP
CPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGEN
L
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 chain2qq7 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

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PDB2qq7 Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		A293 K295 E310 M338 M341 G344 C345 L347 D348 L393 D404
Binding residue
(residue number reindexed from 1)		A36 K38 E42 M70 M73 G76 C77 L79 D80 L125 D136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.24,IC50=5.71uM
BindingDB: IC50=>27000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D118 R120 A122 N123 D136
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:2qq7, PDBe:2qq7, PDBj:2qq7
PDBsum2qq7
PubMed18316192
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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