Structure of PDB 8iy2 Chain B Binding Site BS01

Receptor Information

>8iy2 Chain B (length=91) Species: 270673 (Pseudomonas phage PaP2)

NQHKKIKGYRDLSQEEIDMMNRVKELGSQFEKLIQDVSDHLRGQYNASLH
NRDEITRIANAEPGRWLAIGKTDIQTGMMAIIRAIAQPDSF

Ligand information

• Ligand ID: 3AM
• InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: LNQVTSROQXJCDD-KQYNXXCUSA-N
• SMILES:
  ACDLabs 10.04: O=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3O)CO
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[P](O)(O)=O)[CH]3O
• Formula: C10 H14 N5 O7 P
• Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;
  3'-AMP
• ChEMBL: CHEMBL576739
• ZINC: ZINC000001631259
• PDB chain: 8iy2 Chain B Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8iy2 Phage anti-CBASS protein simultaneously sequesters cyclic trinucleotides and dinucleotides.
• Resolution: 2.76 Å
• Binding residue (original residue number in PDB): G66 R67 A70 I71 T74
• Binding residue (residue number reindexed from 1): G64 R65 A68 I69 T72
• Annotation score: 1

External links

• PDB: RCSB:8iy2, PDBe:8iy2, PDBj:8iy2
• PDBsum: 8iy2
• PubMed: 38103556
• UniProt: Q6PVL0