Structure of PDB 6b53 Chain A Binding Site BS01

Receptor Information

>6b53 Chain A (length=246) Species: 6185 (Schistosoma haematobium)

TTIQVIGAGLPRTGTNSMKKALEIIYSKPCYHMYEIIFKKQSDISIWQQL
IDETHKTTSDKRKIYNGLNELLNGYIATTDLPSCSFYKELMTMYPNAKVL
LTIRDKYDWLYSLRKVVLPKSTDPWKLKIEEGDQVLGIDSNFYKMTEDSL
KFAFQKNHINLDDDEILLECYDEYNRLVQEIVPPERLLIHHLGDGWESLC
QFLNVDIPNGISYPCANSHHQMTQLTEQLIKHKSLDDIIHMFPGLI

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: 6b53 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b53 Why does oxamniquine kill Schistosoma mansoni and not S. haematobium and S. japonicum?
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): R32 T33 G34 T35 N36 S37 R124 S132 L212 C235 N237 S238 H239
• Binding residue (residue number reindexed from 1): R12 T13 G14 T15 N16 S17 R104 S112 L192 C215 N217 S218 H219
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 2.8.2.-

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:6b53, PDBe:6b53, PDBj:6b53
• PDBsum: 6b53
• UniProt: A0A094ZWQ2