Structure of PDB 5tiw Chain A Binding Site BS02

Receptor Information

>5tiw Chain A (length=246) Species: 6185 (Schistosoma haematobium)

TTIQVIGAGLPRTGTNSMKKALEIIYSKPCYHMYEIIFKKQSDISIWQQL
IDETHKTTSDKRKIYNGLNELLNGYIATTDLPSCSFYKELMTMYPNAKVL
LTIRDKYDWLYSLRKVVLPKSTDPWKLKIEEGDQVLGIDSNFYKMSEDSL
KFAFQKNHINLDDDEILLECYDEYNRLVQEIVPPERLLIHHLGDGWESLC
QFLNVDIPNGISYPCANSHHQMTQLTEQLIKHKSLDDIIHMFPGLI

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: 5tiw Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tiw Structural and enzymatic insights into species-specific resistance to schistosome parasite drug therapy.
• Resolution: 1.66 Å
• Binding residue (original residue number in PDB): M53 Y54 D100 V137 D153 F162 S166
• Binding residue (residue number reindexed from 1): M33 Y34 D80 V117 D133 F142 S146
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:5tiw, PDBe:5tiw, PDBj:5tiw
• PDBsum: 5tiw
• PubMed: 28536265
• UniProt: A0A094ZWQ2