Structure of PDB 4g31 Chain A Binding Site BS01

Receptor Information
>4g31 Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRYLTDFEPIQCLGRGGVVFEAKNKVDDCNYAIKRIRLPNRELAREKVMR
EVKALAKLEHPGIVRYFNAWLEKNKVYLYIQMQLCRKENLKDWMNGRCTI
EERERSVCLHIFLQIAEAVEFLHSKGLMHRDLKPSNIFFTMDDVVKVGDF
GLVGTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMERVRTLT
DVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFEDL
Ligand information
Ligand ID0WH
InChIInChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
InChIKeySIXVRXARNAVBTC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cccc(c4)C(F)(F)F)c5c(N)ncnc15
OpenEye OEToolkits 1.7.6Cn1cc(c2c1ncnc2N)c3ccc4c(c3)CCN4C(=O)Cc5cccc(c5)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccc(c1)CC(=O)N3c2ccc(cc2CC3)c5c4c(ncnc4n(c5)C)N
FormulaC24 H20 F3 N5 O
Name1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
ChEMBLCHEMBL2171124
DrugBank
ZINCZINC000095550949
PDB chain4g31 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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PDB4g31 Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK).
Resolution2.28 Å
Binding residue
(original residue number in PDB)		A619 L642 A643 V651 Y653 I885 M887 C890 F943 D954 F955
Binding residue
(residue number reindexed from 1)		A32 L55 A56 V64 Y66 I80 M82 C85 F138 D149 F150
Annotation score1
Binding affinityMOAD: ic50=0.4nM
PDBbind-CN: -logKd/Ki=9.40,IC50=0.4nM
BindingDB: IC50=0.400000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D936 K938 N941 D954 T986
Catalytic site (residue number reindexed from 1) D131 K133 N136 D149 T155
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:4g31, PDBe:4g31, PDBj:4g31
PDBsum4g31
PubMed22827572
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

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