Structure of PDB 6hve Chain A Binding Site BS01

Receptor Information
>6hve Chain A (length=267) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPE
AFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMG
KYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADF
GLARLIEFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGM
VNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFL
EDYFTSTEPQYQPGENL
Ligand information
Ligand IDGUW
InChIInChI=1S/C16H14N4O2/c1-3-13(21)20-11-6-4-5-10(7-11)12-8-17-15-14(12)16(22-2)19-9-18-15/h3-9H,1H2,2H3,(H,20,21)(H,17,18,19)
InChIKeyZUUXJSSZHCHQQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1c2c(c[nH]c2ncn1)c3cccc(c3)NC(=O)C=C
CACTVS 3.385COc1ncnc2[nH]cc(c3cccc(NC(=O)C=C)c3)c12
FormulaC16 H14 N4 O2
Name~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain6hve Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hve Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L273 G274 V281 A293 M341 C345 D348 L393
Binding residue
(residue number reindexed from 1)		L18 G19 V26 A38 M86 C90 D93 L138
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D131 R133 A135 N136 D149
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:6hve, PDBe:6hve, PDBj:6hve
PDBsum6hve
PubMed31857889
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

[Back to BioLiP]