Structure of PDB 2itw Chain A Binding Site BS01

Receptor Information
>2itw Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPF
GCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLV
KTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQS
DVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYM
IMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDMDDVVDADEYL
Ligand information
Ligand IDITQ
InChIInChI=1S/C28H28N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,13,17,20,26,29H,4,6,8,10,12H2,1-3H3/t17-,20-,26-,28+/m1/s1
InChIKeyQHZYTTSLHQFFIQ-FYTWVXJKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C4N=Cc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
CACTVS 3.370CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8CCCCc8n2c7c35
OpenEye OEToolkits 1.7.6CC12C(C(CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)CCCC4)NC)OC
CACTVS 3.370CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8CCCCc8n2c7c35
OpenEye OEToolkits 1.7.6C[C@@]12[C@@H]([C@@H](CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)CCCC4)NC)OC
FormulaC28 H28 N4 O3
Name1,2,3,4-Tetrahydrogen Staurosporine;
Staurosporine Analogue - AFN941
ChEMBL
DrugBank
ZINCZINC000034778313
PDB chain2itw Chain A Residue 2018 [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]
PDB2itw Structures of Lung Cancer-Derived Egfr Mutants and Inhibitor Complexes: Mechanism of Activation and Insights Into Differential Inhibitor Sensitivity
Resolution2.88 Å
Binding residue
(original residue number in PDB)		L718 G719 V726 A743 M793 L1017
Binding residue
(residue number reindexed from 1)		L23 G24 V31 A48 M98 L300
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D142 A144 R146 N147 D160 G179
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:2itw, PDBe:2itw, PDBj:2itw
PDBsum2itw
PubMed17349580
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

[Back to BioLiP]