Structure of PDB 6lub Chain A Binding Site BS01

Receptor Information
>6lub Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGTVYKGLWIPEGEKVKIPVAIKETS
PKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYV
REHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVK
ITDFGRAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGV
TVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWM
IDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPDMDDVVDADEYL
I
Ligand information
Ligand IDEUX
InChIInChI=1S/C31H34F3N9O3S/c1-19(2)43-24-14-28(38-27-6-7-35-30(39-27)20-15-37-42(17-20)47(44,45)22-4-5-22)36-16-23(24)29-25(43)12-21(41-10-8-40(3)9-11-41)13-26(29)46-18-31(32,33)34/h6-7,12-17,19,22H,4-5,8-11,18H2,1-3H3,(H,35,36,38,39)
InChIKeyKMBMYNDPNVGEFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1c2cc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)ncc2c6c(OCC(F)(F)F)cc(cc16)N7CCN(C)CC7
OpenEye OEToolkits 2.0.7CC(C)n1c2cc(cc(c2c3c1cc(nc3)Nc4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6)OCC(F)(F)F)N7CCN(CC7)C
FormulaC31 H34 F3 N9 O3 S
NameN-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine
ChEMBL
DrugBank
ZINC
PDB chain6lub Chain A Residue 1101 [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]
PDB6lub CH7233163 Overcomes Osimertinib-Resistant EGFR-Del19/T790M/C797S Mutation.
Resolution2.315 Å
Binding residue
(original residue number in PDB)		L718 A743 C775 M790 Q791 L792 M793 P794 R841 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L23 A45 C73 M88 Q89 L90 M91 P92 R139 L142 T152 D153
Annotation score1
Binding affinityMOAD: ic50=0.28nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 R841 N842 D855
Catalytic site (residue number reindexed from 1) D135 R139 N140 D153
Enzyme Commision number 2.7.10.1: receptor 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:6lub, PDBe:6lub, PDBj:6lub
PDBsum6lub
PubMed32943545
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

[Back to BioLiP]