Structure of PDB 2gs6 Chain A Binding Site BS02

Receptor Information
>2gs6 Chain A (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPV
AIKELTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPF
GCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLV
KTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQS
DVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYM
IMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSEDMD
DVVDADEYLIP
Ligand information
Ligand ID112
InChIInChI=1S/C12H19N6O13P3S/c13-6(19)2-35-34(26,27)31-33(24,25)30-32(22,23)28-1-5-8(20)9(21)12(29-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
InChIKeyZAOVTTQZIXCKOL-JJNLEZRASA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)N)O)O)N
CACTVS 3.341NC(=O)CS[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)SCC(=O)N)O)O)N
ACDLabs 10.04O=P(O)(SCC(=O)N)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC12 H19 N6 O13 P3 S
NameTHIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER
ChEMBL
DrugBank
ZINC
PDB chain2gs6 Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gs6 An Allosteric Mechanism for Activation of the Kinase Domain of Epidermal Growth Factor Receptor
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F699 A719 K721 M769 C773 L820 D831
Binding residue
(residue number reindexed from 1)		F31 A51 K53 M98 C102 L149 D160
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D813 A815 R817 N818 D831 G850
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:2gs6, PDBe:2gs6, PDBj:2gs6
PDBsum2gs6
PubMed16777603
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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