Structure of PDB 5caq Chain A Binding Site BS01

Receptor Information
>5caq 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]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCL
LDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTP
QHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGS
KPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFR
ELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEEDMDDVVDADEYL
I
Ligand information
Ligand ID4ZJ
InChIInChI=1S/C20H26FN7O/c1-12(2)28-13(3)24-15-10-23-19(9-16(15)28)25-18-5-7-22-20(26-18)27-8-6-17(29-4)14(21)11-27/h5,7,9-10,12,14,17H,6,8,11H2,1-4H3,(H,22,23,25,26)/t14-,17+/m1/s1
InChIKeyWBAMFNDJQOEJFN-PBHICJAKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(C(C4)F)OC
CACTVS 3.385CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
CACTVS 3.385CO[C@H]1CCN(C[C@H]1F)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CC[C@@H]([C@@H](C4)F)OC
FormulaC20 H26 F N7 O
NameN-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
ChEMBLCHEMBL3736183
DrugBank
ZINCZINC000222737968
PDB chain5caq 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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PDB5caq Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L718 A743 K745 M766 C775 M790 Q791 M793 L844 T854
Binding residue
(residue number reindexed from 1)		L22 A47 K49 M68 C77 M92 Q93 M95 L146 T156
Annotation score1
Binding affinityMOAD: Ki=2.7nM
PDBbind-CN: -logKd/Ki=8.57,Ki=2.7nM
BindingDB: IC50=>10000nM,Ki=1080nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157
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:5caq, PDBe:5caq, PDBj:5caq
PDBsum5caq
PubMed26455919
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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