Structure of PDB 6bdp Chain A Binding Site BS02

Receptor Information

>6bdp Chain A (length=252) Species: 6183 (Schistosoma mansoni)

GAMIESSTTIQVISAGLPRTGTKSLKNALEIIYHKPCYHMFEIIFNKQSD
IIKWQNLIHDSHMTTKTIAIYDKLKELLDGYIATTDLPTCGFYKDLMNIY
PNAKVLLTIRDKYDWLHSLRKVVLPKSNDPWKLKIEEGDKVLGLNSDFYK
LTEDSLKFAFQKDDLNFDDDQVLLECYDEYNRLVQETVPSDRLLVLRLGD
GWEPLCKFLNVEIPNGIDYPCVNSHHQMTQLTEQLIKYKSLDAIIHMFPD
LI

Ligand information

• Ligand ID: DE4
• InChI: InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1
• InChIKey: BWQQLSMUSJPPCM-QGZVFWFLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)CN2CC[C@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO
  CACTVS 3.385: OCc1ccc(N[C@@H]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O
  CACTVS 3.385: OCc1ccc(N[CH]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O
  ACDLabs 12.01: [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2)C1
• Formula: C18 H21 N3 O3
• Name: (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
• PDB chain: 6bdp Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bdp Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.
• Resolution: 1.43 Å
• Binding residue (original residue number in PDB): P16 M38 F39 D91 L92 V127 V128 D144 F153 T157 M233
• Binding residue (residue number reindexed from 1): P18 M40 F41 D86 L87 V122 V123 D139 F148 T152 M228
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

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