Structure of PDB 5u7j Chain D Binding Site BS01

Receptor Information

>5u7j Chain D (length=327) Species: 9606 (Homo sapiens)

IQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTL
ARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFAL
FISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILN
THGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYD
RNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKA
MGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVA
SNREHWTKVSHKFTIRGLPSNNSLDFL

Ligand information

• Ligand ID: 7XV
• InChI: InChI=1S/C18H22N4O2/c1-13(2)10-16-20-21-17-11-19-12-18(22(16)17)24-9-8-14-6-4-5-7-15(14)23-3/h4-7,11-13H,8-10H2,1-3H3
• InChIKey: VHLGQXDYVLGVOI-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)Cc1nnc2n1c(cnc2)OCCc3ccccc3OC
  ACDLabs 12.01: n12c(cncc1nnc2CC(C)C)OCCc3ccccc3OC
  CACTVS 3.385: COc1ccccc1CCOc2cncc3nnc(CC(C)C)n23
• Formula: C18 H22 N4 O2
• Name: 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
• ChEMBL: CHEMBL4074798
• PDB chain: 5u7j Chain D Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5u7j Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): H656 L770 I826 M847 F862 I866
• Binding residue (residue number reindexed from 1): H67 L181 I237 M258 F273 I277
• Annotation score: 1
• Binding affinity: MOAD: ic50=389.6nM
  BindingDB: IC50=390nM

Enzymatic activity

• Enzyme Commision number: 3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.

Gene Ontology

Molecular Function

• GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
• GO:0008081 phosphoric diester hydrolase activity

Biological Process

• GO:0007165 signal transduction

External links

• PDB: RCSB:5u7j, PDBe:5u7j, PDBj:5u7j
• PDBsum: 5u7j
• PubMed: 28574706
• UniProt: O00408|PDE2A_HUMAN cGMP-dependent 3',5'-cyclic phosphodiesterase (Gene Name=PDE2A)