Structure of PDB 4rj7 Chain A Binding Site BS01

Receptor Information
>4rj7 Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
SPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDY
VREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHV
KITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPY
DGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELI
IEFSKMARDPQRYLVIQGDERMHLPSPTDSNFDMDDVVDADEYLI
Ligand information
Ligand ID3R1
InChIInChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1
InChIKeySMUCRZPXLSRBNU-LBPRGKRZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cccc(Cl)c1C(=O)Nc2cc(ncc2)Nc3nc(nc(c3)C)NC(CO)C
CACTVS 3.385C[CH](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)NC(C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)N[C@@H](C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl
CACTVS 3.385C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
FormulaC20 H20 Cl2 N6 O2
Name2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide
ChEMBLCHEMBL3354183
DrugBank
ZINCZINC000204796107
PDB chain4rj7 Chain A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rj7 Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		L718 F723 V726 A743 K745 M793 G796 L844
Binding residue
(residue number reindexed from 1)		L22 F27 V30 A47 K49 M92 G95 L143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,Ki=22nM
BindingDB: Ki=101nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154
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:4rj7, PDBe:4rj7, PDBj:4rj7
PDBsum4rj7
PubMed25383627
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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