Structure of PDB 5can Chain A Binding Site BS01

Receptor Information
>5can 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]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGC
LLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKT
PQHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFG
SKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKF
RELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYDMDDVVDADEYLI
P
Ligand information
Ligand ID4ZB
InChIInChI=1S/C20H26N8O/c1-12(2)28-13(3)24-14-10-23-17(9-15(14)28)25-16-5-7-22-19(26-16)27-8-6-20(4,11-27)18(21)29/h5,7,9-10,12H,6,8,11H2,1-4H3,(H2,21,29)(H,22,23,25,26)/t20-/m1/s1
InChIKeyWPZKCOGUAMITHT-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CC[C@@](C4)(C)C(=O)N
ACDLabs 12.01c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(C(=O)N)(C4)C
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(C4)(C)C(=O)N
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CC[C](C)(C4)C(N)=O)cc12
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CC[C@](C)(C4)C(N)=O)cc12
FormulaC20 H26 N8 O
Name(3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000222725385
PDB chain5can 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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PDB5can Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L718 A743 C775 M790 Q791 L792 M793 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L23 A48 C78 M93 Q94 L95 M96 L147 T157 D158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.91,Ki=124nM
BindingDB: Ki=681nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D140 A142 R144 N145 D158
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:5can, PDBe:5can, PDBj:5can
PDBsum5can
PubMed26455919
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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