Structure of PDB 7jxk Chain E Binding Site BS01

Receptor Information
>7jxk Chain E (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPY
DGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELI
IEFSKMARDPQRYLVIQGDPSPTDSNFYRALMDEEDM
Ligand information
Ligand ID8BS
InChIInChI=1S/C18H24FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h7,9-11H,5-6,8H2,1-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1
InChIKeyXWNKXCUQRQRAFF-GHMZBOCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C)Nc4cn(nc4OC)C
CACTVS 3.385CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C)c4n2
ACDLabs 12.01C1C(NC(CC)=O)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4)C)F
CACTVS 3.385CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C)c4n2
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C)Nc4cn(nc4OC)C
FormulaC18 H24 F N9 O2
NameN-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain7jxk Chain E Residue 1101 [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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PDB7jxk Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Resolution3.1 Å
Binding residue
(original residue number in PDB)		V726 M790 Q791 L792 M793 P794 G796 C797 D800 L844
Binding residue
(residue number reindexed from 1)		V27 M91 Q92 L93 M94 P95 G97 C98 D101 L145
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7jxk, PDBe:7jxk, PDBj:7jxk
PDBsum7jxk
PubMed
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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