Structure of PDB 8wd4 Chain A Binding Site BS01

Receptor Information
>8wd4 Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVA
IKELTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFG
SLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGRAKLLGKVPIKWMALESILHRIYTHQSDVWSYGVTVWEL
MTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADS
RPKFRELIIEFSKMARDPQRYLVIQGDERMHLPEEDMDDVVDADEYLIP
Ligand information
Ligand IDW7W
InChIInChI=1S/C23H28F2N8O3S/c1-3-14(2)30-18-10-21(28-12-17(18)23(34)27-8-6-19(24)25)31-20-7-9-26-22(32-20)15-11-29-33(13-15)37(35,36)16-4-5-16/h7,9-14,16,19H,3-6,8H2,1-2H3,(H,27,34)(H2,26,28,30,31,32)/t14-/m0/s1
InChIKeyMXDOLPJSGCLVEB-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4CC4)ncc1C(=O)NCCC(F)F
CACTVS 3.385CC[C@H](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4CC4)ncc1C(=O)NCCC(F)F
OpenEye OEToolkits 2.0.7CCC(C)Nc1cc(ncc1C(=O)NCCC(F)F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=O)C4CC4
OpenEye OEToolkits 2.0.7CC[C@H](C)Nc1cc(ncc1C(=O)NCCC(F)F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=O)C4CC4
FormulaC23 H28 F2 N8 O3 S
Name~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8wd4 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wd4 Synthesis, activity, and their relationships of 2,4-diaminonicotinamide derivatives as EGFR inhibitors targeting C797S mutation.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		L718 F723 A743 K745 C775 M790 Q791 L792 M793 P794 N842 L844 T854
Binding residue
(residue number reindexed from 1)		L25 F30 A50 K52 C79 M94 Q95 L96 M97 P98 N146 L148 T158
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8wd4, PDBe:8wd4, PDBj:8wd4
PDBsum8wd4
PubMed38065292
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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