Structure of PDB 6hvf Chain A Binding Site BS01

Receptor Information
>6hvf Chain A (length=246) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGGEVWMGTWNGTTRVAIKTFLQEAQVMKKLR
HEKLVQLYAVVSEEPIYIVMEYMSKGCLLDFLKGEMGKYLRLPQLVDMAA
QIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFPIKWTAPEAALYG
RFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPEC
PESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDGUT
InChIInChI=1S/C28H30N6O2/c1-4-23(35)30-21-8-6-7-20(17-21)24-25-27(29-18-33(5-2)28(25)36)31-26(24)19-9-11-22(12-10-19)34-15-13-32(3)14-16-34/h4,6-12,17-18,31H,1,5,13-16H2,2-3H3,(H,30,35)
InChIKeySJISLOFCWOMXJD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C=Nc2[nH]c(c3ccc(cc3)N4CCN(C)CC4)c(c5cccc(NC(=O)C=C)c5)c2C1=O
OpenEye OEToolkits 2.0.6CCN1C=Nc2c(c(c([nH]2)c3ccc(cc3)N4CCN(CC4)C)c5cccc(c5)NC(=O)C=C)C1=O
FormulaC28 H30 N6 O2
Name~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
ChEMBLCHEMBL4795863
DrugBank
ZINC
PDB chain6hvf 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

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PDB6hvf Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V281 A293 M341 S342 G344 C345 L393
Binding residue
(residue number reindexed from 1)		V23 A35 M73 S74 G76 C77 L125
Annotation score1
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
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Biological Process
External links
PDB RCSB:6hvf, PDBe:6hvf, PDBj:6hvf
PDBsum6hvf
PubMed31857889
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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