Structure of PDB 6ftm Chain B Binding Site BS02

Receptor Information

>6ftm Chain B (length=333) Species: 5691 (Trypanosoma brucei)

VTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRL
LLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFL
YRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSAS
GNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDM
AKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQ
WAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPF
FQKIVDACLQGMQWTVDRIKSNRAQWERVLETR

Ligand information

• Ligand ID: E6Z
• InChI: InChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1
• InChIKey: YALZXZYFCQHHIY-LEWJYISDSA-N
• SMILES:
  CACTVS 3.385: COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CC=CC[C@H]24
  OpenEye OEToolkits 2.0.6: COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4
  OpenEye OEToolkits 2.0.6: COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4
  CACTVS 3.385: COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24
• Formula: C25 H29 N3 O3
• Name: 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide
• ChEMBL: CHEMBL4465919
• PDB chain: 6ftm Chain B Residue 1013

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ftm Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-048
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): M785 V840 M868 G873 Q874 F877
• Binding residue (residue number reindexed from 1): M200 V255 M283 G288 Q289 F292
• Annotation score: 1
• Binding affinity: BindingDB: Ki=631nM

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:6ftm, PDBe:6ftm, PDBj:6ftm
• PDBsum: 6ftm
• UniProt: Q8WQX9