Structure of PDB 8eq9 Chain AAA Binding Site BS01

Receptor Information
>8eq9 Chain AAA (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YISRYLTDFEPIQCLGRGGVVFEAKNKVDDCNYAIKRIRLPNRELAREKV
MREVKALAKLEHPGIVRYFNAWLEAPPEKWKVYLYIQMQLCRKENLKDWM
NGRCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDDV
VKVGDFGLVTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMER
VRTLTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVF
EDL
Ligand information
Ligand IDWPB
InChIInChI=1S/C22H20FN5O2/c1-12-8-15(27-22(30)19(29)13-4-3-5-14(23)9-13)6-7-16(12)17-10-28(2)21-18(17)20(24)25-11-26-21/h3-11,19,29H,1-2H3,(H,27,30)(H2,24,25,26)/t19-/m1/s1
InChIKeyHLLGQFADOTVZQN-LJQANCHMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc(N)c32)c(C)c1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(ncn3)N)C)NC(=O)[C@@H](c4cccc(c4)F)O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(ncn3)N)C)NC(=O)C(c4cccc(c4)F)O
CACTVS 3.385Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14
CACTVS 3.385Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14
FormulaC22 H20 F N5 O2
Name(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
ChEMBL
DrugBank
ZINC
PDB chain8eq9 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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PDB8eq9 Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		V607 A620 L643 M888 C891 F944 D955 F956
Binding residue
(residue number reindexed from 1)		V21 A34 L57 M88 C91 F144 D155 F156
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8eq9, PDBe:8eq9, PDBj:8eq9
PDBsum8eq9
PubMed36297668
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

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