Structure of PDB 4x7o Chain A Binding Site BS01

Receptor Information
>4x7o Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YISRYLTDFEPIQCLGRGGVVFEAKNKVDDCNYAIKRIRLPNRELAREKV
MREVKALAKLEHPGIVRYFNAWLEAPPKVYLYIQMQLCRKENLKDWMNGR
CTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDDVVKV
GDFGTKLYMSPEQIHYSHKVDIFSLGLILFELLYPFSTQMERVRTLTDVR
NLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFEDLD
Ligand information
Ligand ID3Z6
InChIInChI=1S/C25H21F4N5O/c1-13-31-23(30)22-19(12-33(2)24(22)32-13)15-3-4-20-16(10-15)5-6-34(20)21(35)9-14-7-17(25(27,28)29)11-18(26)8-14/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H2,30,31,32)
InChIKeyMXBMIZHUPORZGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(cc(F)c1)CC(=O)N3c2ccc(cc2CC3)c5c4c(nc(nc4n(c5)C)C)N
OpenEye OEToolkits 1.7.6Cc1nc(c2c(cn(c2n1)C)c3ccc4c(c3)CCN4C(=O)Cc5cc(cc(c5)F)C(F)(F)F)N
CACTVS 3.385Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cc(F)cc(c4)C(F)(F)F)c5c(N)nc(C)nc15
FormulaC25 H21 F4 N5 O
Name1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
ChEMBL
DrugBank
ZINCZINC000263620771
PDB chain4x7o Chain A 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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PDB4x7o Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
Resolution2.65 Å
Binding residue
(original residue number in PDB)		V640 L643 A644 V652 Y654 I886 M888 C891 F944 D955
Binding residue
(residue number reindexed from 1)		V54 L57 A58 V66 Y68 I83 M85 C88 F141 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,IC50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) N937 K939 N942 D955 T987
Catalytic site (residue number reindexed from 1) N134 K136 N139 D152 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:4x7o, PDBe:4x7o, PDBj:4x7o
PDBsum4x7o
PubMed25587754
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

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