Structure of PDB 5d12 Chain B Binding Site BS01

Receptor Information
>5d12 Chain B (length=253) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLEAFLQEAQVM
KKLRHEKLVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMGKYLRLPQLV
DMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLFPIKWTA
PEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYR
MPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPG
ENL
Ligand information
Ligand IDG97
InChIInChI=1S/C20H16N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26)
InChIKeyDBXZXNJCPSGVAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(\C=C)Nc2ccc1c(nc(nc1c2)c3ccccc3)Nc4nncc4
CACTVS 3.341C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)c4ccccc4
OpenEye OEToolkits 1.5.0C=CC(=O)Nc1ccc2c(c1)nc(nc2Nc3cc[nH]n3)c4ccccc4
FormulaC20 H16 N6 O
NameN-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide;
N-(4-(1H-pyrazol-3-ylamino)-2-phenylquinazolin-7-yl)acrylamide
ChEMBLCHEMBL1232944
DrugBank
ZINCZINC000058638906
PDB chain5d12 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5d12 Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L273 A293 E339 Y340 M341 G344 L393
Binding residue
(residue number reindexed from 1)		L16 A36 E75 Y76 M77 G80 L129
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D122 R124 A126 N127 D140 F144
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
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Biological Process
External links
PDB RCSB:5d12, PDBe:5d12, PDBj:5d12
PDBsum5d12
PubMed26275028
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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