Structure of PDB 8eqe Chain AAA Binding Site BS01

Receptor Information
>8eqe Chain AAA (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YISRYLTDFEPIQCLGRGGGVVFEAKNKVDDCNYAIKRIRLPNRELAREK
VMREVKALAKLEHPGIVRYFNAWLEAPPEKWPKVYLYIQMQLCRKENLKD
WMNGRCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMD
DVVKVGDFGLVTTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQ
MERVRTLTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIEN
AVFEDL
Ligand information
Ligand IDWQ2
InChIInChI=1S/C24H22F3N5O2/c1-12-9-16(31-23(34)20(33)14-5-4-6-15(10-14)24(25,26)27)7-8-17(12)18-11-32(3)22-19(18)21(28)29-13(2)30-22/h4-11,20,33H,1-3H3,(H,31,34)(H2,28,29,30)/t20-/m1/s1
InChIKeyGSRBTRZCHOMAAI-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[C@@H](c4cccc(c4)C(F)(F)F)O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)C(c4cccc(c4)C(F)(F)F)O
CACTVS 3.385Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14
ACDLabs 12.01FC(F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
CACTVS 3.385Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(c3)C(F)(F)F)cc2C)c4c(N)nc(C)nc14
FormulaC24 H22 F3 N5 O2
Name(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain8eqe Chain AAA Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8eqe Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Resolution2.559 Å
Binding residue
(original residue number in PDB)		L599 V607 L643 A644 Y654 I886 M888 C891 F944 D955 F956
Binding residue
(residue number reindexed from 1)		L15 V22 L58 A59 Y69 I88 M90 C93 F146 D157 F158
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:8eqe, PDBe:8eqe, PDBj:8eqe
PDBsum8eqe
PubMed36297668
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

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