Structure of PDB 6b50 Chain A Binding Site BS02

Receptor Information

>6b50 Chain A (length=252) Species: 6183 (Schistosoma mansoni)

GAMIESSTTIQVISAGLPRTGTKSLKNALEIIYHKPCYHMFEIIFNKQSD
IIKWQNLIHDSHMTTKTIAIYDKLKELLDGYIATTDLPTCGFYKDLMNIY
PNAKVLLTIRDKYDWLHSLRKVVLPKSNDPWKLKIEEGDKVLGLNSDFYK
LSEDSLKFAFQKDDLNFDDDQVLLECYDEYNRLVQETVPSDRLLVLRLGD
GWEPLCKFLNVEIPNGIDYPCVNSHHQMTQLTEQLIKYKSLDAIIHMFPD
LI

Ligand information

• Ligand ID: OAQ
• InChI: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m0/s1
• InChIKey: XCGYUJZMCCFSRP-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(C)NC[C@@H]1CCc2cc(c(cc2N1)[N+](=O)[O-])CO
  ACDLabs 12.01: [O-][N+](=O)c1c(cc2c(c1)NC(CC2)CNC(C)C)CO
  OpenEye OEToolkits 1.7.6: CC(C)NCC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO
  CACTVS 3.385: CC(C)NC[CH]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
  CACTVS 3.385: CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
• Formula: C14 H21 N3 O3
• Name: {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol;
  Oxamniquine
• ZINC: ZINC000000896836
• PDB chain: 6b50 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b50 Why does oxamniquine kill Schistosoma mansoni and not S. haematobium and S. japonicum?
• Resolution: 1.87 Å
• Binding residue (original residue number in PDB): M38 D91 D144 S157
• Binding residue (residue number reindexed from 1): M40 D86 D139 S152
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.8.2.-

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

• PDB: RCSB:6b50, PDBe:6b50, PDBj:6b50
• PDBsum: 6b50
• UniProt: G4VLE5