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Receptor Information

>5cas 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]

GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGRAKLLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGS
KPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFR
ELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYMDDVVDADEYLIP

Ligand ID

4ZQ

InChI

InChI=1S/C21H25F4N7O2/c1-11(33)19-28-14-9-27-18(8-15(14)32(19)12(2)21(23,24)25)29-17-4-6-26-20(30-17)31-7-5-16(34-3)13(22)10-31/h4,6,8-9,11-13,16,33H,5,7,10H2,1-3H3,(H,26,27,29,30)/t11-,12+,13-,16+/m1/s1

InChIKey

BOPSHQJEVUOWPS-IATRGZMQSA-N

SMILES

Software	SMILES
ACDLabs 12.01	C(F)(C(n1c2c(nc1C(C)O)cnc(c2)Nc3ccnc(n3)N4CCC(C(C4)F)OC)C)(F)F
OpenEye OEToolkits 1.9.2	CC(c1nc2cnc(cc2n1C(C)C(F)(F)F)Nc3ccnc(n3)N4CCC(C(C4)F)OC)O
OpenEye OEToolkits 1.9.2	C[C@H](c1nc2cnc(cc2n1[C@@H](C)C(F)(F)F)Nc3ccnc(n3)N4CC[C@@H]([C@@H](C4)F)OC)O
CACTVS 3.385	CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n([CH](C)C(F)(F)F)c(nc4cn3)[CH](C)O)n2
CACTVS 3.385	CO[C@H]1CCN(C[C@H]1F)c2nccc(Nc3cc4n([C@@H](C)C(F)(F)F)c(nc4cn3)[C@@H](C)O)n2

Formula

C21 H25 F4 N7 O2

Name

(1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol

PDB chain

5cas 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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Structure summary

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PDB	5cas Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	L718 G719 V726 A743 K745 E762 M766 C775 M790 Q791 M793 L844 T854
Binding residue (residue number reindexed from 1)	L23 G24 V31 A48 K50 E63 M67 C76 M91 Q92 M94 L145 T155
Annotation score	1
Binding affinity	MOAD: Ki=1.4nM PDBbind-CN: -logKd/Ki=8.85,Ki=1.4nM

Catalytic site (original residue number in PDB)	D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1)	D138 A140 R142 N143 D156
Enzyme Commision number	2.7.10.1: receptor protein-tyrosine kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0004713	protein tyrosine kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:5cas, PDBe:5cas, PDBj:5cas
PDBsum	5cas
PubMed	26455919
UniProt	P00533\|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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Structure of PDB 5cas Chain A Binding Site BS01