Structure of PDB 6bdq Chain A Binding Site BS02

Receptor Information

>6bdq Chain A (length=259) Species: 6183 (Schistosoma mansoni)

GAMIESSTTIQVISAGLPRTGTKSLKNALEIIYHKPCYHMFEIIFNKQSD
IIKWQNLIHDSHMITTPPPLTTKTIAIYDKLKELLDGYIATTDLPTCGFY
KDLMNIYPNAKVLLTIRDKYDWLHSLRKVVLPKSNDPWKLKIEEGDKVLG
LNSDFYKLTEDSLKFAFQKDDLNFDDDQVLLECYDEYNRLVQETVPSDRL
LVLRLGDGWEPLCKFLNVEIPNGIDYPCVNSHHQMTQLTEQLIKYKSLDA
IIHMFPDLI

Ligand information

• Ligand ID: DE7
• InChI: InChI=1S/C12H17N3O3/c16-8-9-3-4-10(6-12(9)15(17)18)14-11-2-1-5-13-7-11/h3-4,6,11,13-14,16H,1-2,5,7-8H2/t11-/m0/s1
• InChIKey: UMHUFFXXYSYMND-NSHDSACASA-N
• SMILES:
  CACTVS 3.385: OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1NC2CCCNC2)[N+](=O)[O-])CO
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1N[C@H]2CCCNC2)[N+](=O)[O-])CO
  CACTVS 3.385: OCc1ccc(N[CH]2CCCNC2)cc1[N+]([O-])=O
  ACDLabs 12.01: [O-][N+](=O)c1cc(NC2CCCNC2)ccc1CO
• Formula: C12 H17 N3 O3
• Name: (2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol
• PDB chain: 6bdq Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bdq Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.
• Resolution: 1.83 Å
• Binding residue (original residue number in PDB): R17 F39 D91 V128 D144 L147 X233
• Binding residue (residue number reindexed from 1): R19 F41 D93 V130 D146 L149 X235
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

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