Structure of PDB 5d10 Chain B Binding Site BS01

Receptor Information
>5d10 Chain B (length=247) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLAQVMKKLRH
EKLVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQ
IASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLPIKWTAPEAALY
GRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPE
CPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand ID563
InChIInChI=1S/C22H26N8O2/c1-4-21(31)23-16-5-7-17(8-6-16)32-22-25-18(24-19-13-15(2)27-28-19)14-20(26-22)30-11-9-29(3)10-12-30/h4-8,13-14H,1,9-12H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
InChIKeyYXACXIGVXNTPOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4ccc(NC(=O)C=C)cc4)n2
ACDLabs 12.01c2(cc(Nc1cc(nn1)C)nc(n2)Oc3ccc(cc3)NC(=O)\C=C)N4CCN(CC4)C
FormulaC22 H26 N8 O2
NameN-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
ChEMBLCHEMBL3604922
DrugBank
ZINCZINC000205281009
PDB chain5d10 Chain B Residue 601 [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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PDB5d10 Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V281 A293 E339 Y340 M341 S342 G344 L393
Binding residue
(residue number reindexed from 1)		V25 A37 E70 Y71 M72 S73 G75 L124
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5d10, PDBe:5d10, PDBj:5d10
PDBsum5d10
PubMed26275028
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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