Structure of PDB 6rgk Chain A Binding Site BS02

Receptor Information

>6rgk Chain A (length=333) Species: 5691 (Trypanosoma brucei)

VTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRL
LLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFL
YRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSAS
GNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDM
AKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQ
WAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPF
FQKIVDACLQGMQWTVDRIKSNRAQWERVLETR

Ligand information

• Ligand ID: K3N
• InChI: InChI=1S/C29H39N3O3/c1-3-4-19-30-27(33)18-16-21-20-22(15-17-26(21)35-2)28-24-13-9-10-14-25(24)29(34)32(31-28)23-11-7-5-6-8-12-23/h15,17,20,23-25H,3-14,19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1
• InChIKey: QLHBWGPAEHWNOH-LOSJGSFVSA-N
• SMILES:
  CACTVS 3.385: CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CCCC[C@H]24
  OpenEye OEToolkits 2.0.7: CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)C3C2CCCC3)C4CCCCCC4
  CACTVS 3.385: CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[CH]4CCCC[CH]24
  OpenEye OEToolkits 2.0.7: CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CCCC3)C4CCCCCC4
• Formula: C29 H39 N3 O3
• Name: 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide
• PDB chain: 6rgk Chain A Residue 1008

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rgk Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
• Resolution: 2.03 Å
• Binding residue (original residue number in PDB): M785 D822 N825 V840 M861 G873 Q874 F877
• Binding residue (residue number reindexed from 1): M200 D237 N240 V255 M276 G288 Q289 F292
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.4.-

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:6rgk, PDBe:6rgk, PDBj:6rgk
• PDBsum: 6rgk
• PubMed: 31378593
• UniProt: Q8WQX9