Structure of PDB 4m7i Chain A Binding Site BS01

Receptor Information
>4m7i Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRYLTDFEPIQCLGRFGVVFEAKNKVDDCNYAIKRIRLPNRELAREKVMR
EVKALAKLEHPGIVRYFNAWLEKKVYLYIQMQLCRKENLKDWMNGRCTIE
ERERSVCLHIFLQIAEAVEFLHSKGLMHRDLKPSNIFFTMDDVVKVGDFG
LVGTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMERVRTLTD
VRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFEDL
Ligand information
Ligand ID27D
InChIInChI=1S/C23H19FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-9,11-12H,10H2,1-2H3,(H2,25,26,27)
InChIKeyYGEJQNSKXJFIJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(n1)CC(=O)n2ccc3c2ccc(c3F)c4cn(c5c4c(ncn5)N)C
ACDLabs 12.01Fc1c(ccc2c1ccn2C(=O)Cc3nc(ccc3)C)c5c4c(ncnc4n(c5)C)N
CACTVS 3.385Cn1cc(c2ccc3n(ccc3c2F)C(=O)Cc4cccc(C)n4)c5c(N)ncnc15
FormulaC23 H19 F N6 O
Name1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
ChEMBL
DrugBank
ZINCZINC000098208104
PDB chain4m7i 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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PDB4m7i Discovery of 5-{4-fluoro-1-[(6-methyl-2-pyridinyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2656157), a Potent and Selective PERK Inhibitor Selected for Preclinical Development
Resolution2.34 Å
Binding residue
(original residue number in PDB)		V606 A619 L642 V651 Y653 M887 Q888 L889 C890 F943 D954 F955
Binding residue
(residue number reindexed from 1)		V19 A32 L55 V64 Y66 M81 Q82 L83 C84 F137 D148 F149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D936 K938 N941 D954 T986
Catalytic site (residue number reindexed from 1) D130 K132 N135 D148 T154
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:4m7i, PDBe:4m7i, PDBj:4m7i
PDBsum4m7i
PubMed
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

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