Structure of PDB 6mfe Chain A Binding Site BS01

Receptor Information

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

GAMIESSTTIQVISAGLPRTGTKSLKNALEIIYHKPCYHMFEIIFNKQSD
IIKWQNLIHDSHMITTPPPLTTKTIAIYDKLKELLDGYIATTDLPTCGFY
KDLMNIYPNAKVLLTIRDKYDWLHSLRKVVLPKSNDPWKLKIEEGDKVLG
LNSDFYKLTEDSLKFAFQKDDLNFDDDQVLLECYDEYNRLVQETVPSDRL
LVLRLGDGWEPLCKFLNVEIPNGIDYPCVNSHHQMTQLTEQLIKYKSLDA
IIHMFPDLI

Ligand information

• Ligand ID: A3P
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
• InChIKey: WHTCPDAXWFLDIH-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
  ACDLabs 10.04: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-3'-5'-DIPHOSPHATE
• ChEMBL: CHEMBL574817
• DrugBank: DB01812
• ZINC: ZINC000004228234
• PDB chain: 6mfe Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6mfe Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.
• Resolution: 1.444 Å
• Binding residue (original residue number in PDB): R17 T18 G19 T20 K21 S22 R115 S123 L203 X226 N228 S229 H230
• Binding residue (residue number reindexed from 1): R19 T20 G21 T22 K23 S24 R117 S125 L205 X228 N230 S231 H232
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

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