Structure of PDB 8eqd Chain AAA Binding Site BS01

Receptor Information
>8eqd 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
VMREVKALAKLEHPGIVRYFNAWLEAPPEKWKVYLYIQMQLCRKENLKDW
MNGRCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDD
VVKVGDFGLVTATKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQ
MERVRTLTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIEN
AVFEDL
Ligand information
Ligand IDWPX
InChIInChI=1S/C23H22FN5O2/c1-12-9-16(28-23(31)20(30)14-5-4-6-15(24)10-14)7-8-17(12)18-11-29(3)22-19(18)21(25)26-13(2)27-22/h4-11,20,30H,1-3H3,(H,28,31)(H2,25,26,27)/t20-/m1/s1
InChIKeyNZUZHCPIKAILKT-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)C(c4cccc(c4)F)O
ACDLabs 12.01Fc1cccc(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(F)c3)cc2C)c4c(N)nc(C)nc14
CACTVS 3.385Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(F)c3)cc2C)c4c(N)nc(C)nc14
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2cn(c3c2c(nc(n3)C)N)C)NC(=O)[C@@H](c4cccc(c4)F)O
FormulaC23 H22 F N5 O2
Name(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
ChEMBL
DrugBank
ZINC
PDB chain8eqd 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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PDB8eqd Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Resolution2.92 Å
Binding residue
(original residue number in PDB)		V607 A620 L643 M888 C891 F944 G954 D955 F956
Binding residue
(residue number reindexed from 1)		V22 A35 L58 M89 C92 F145 G155 D156 F157
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:8eqd, PDBe:8eqd, PDBj:8eqd
PDBsum8eqd
PubMed36297668
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

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