Structure of PDB 6bds Chain A Binding Site BS03

Receptor Information

>6bds Chain A (length=258) Species: 6183 (Schistosoma mansoni)

GAMIESSTTIQVISAGLPRTGTKSLKNALEIIYHKPCYHMFEIIFNKQSD
IIKWQNLIHDSHMITTPPPLTTKTIAIYDKLKELLDGYIATTDLPTCGFY
KDLMNIYPNAKVLLTIRDKYDWLHSLRKVVLPKSNDPWKLKIEEGDKVLG
LNSDFYKLTEDSLKFAFQKDDLNFDDDQVLLECYDEYNRLVQETVPSDRL
LVLRLGDGWEPLCKFLNVEIPNGIDYPCVNSHHQMTQLTEQLIKYKSLDA
IIHMFPDL

Ligand information

• Ligand ID: DJ4
• InChI: InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1
• InChIKey: BDIGVJQSNTVCKR-KRWDZBQOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)C(F)(F)F
  ACDLabs 12.01: [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1
  OpenEye OEToolkits 2.0.7: c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)C(F)(F)F
  CACTVS 3.385: OCc1ccc(N[CH]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O
  CACTVS 3.385: OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O
• Formula: C19 H20 F3 N3 O3
• Name: (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
• PDB chain: 6bds Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bds Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.
• Resolution: 1.53 Å
• Binding residue (original residue number in PDB): L68 N103
• Binding residue (residue number reindexed from 1): L70 N105
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

• PDB: RCSB:6bds, PDBe:6bds, PDBj:6bds
• PDBsum: 6bds
• PubMed: 30344901
• UniProt: G4VLE5