Structure of PDB 8ye0 Chain C Binding Site BS01

Receptor Information

>8ye0 Chain C (length=290) Species: 449441 (Microcystis aeruginosa NIES-88)

MINYANAQLHKSKNLMYMKAHENIFEIEALYPLELFERFMQSQTDCSIDC
ACKIDGDELYPARFSLALYNNQYAEKQIRETIDFFHQVEGRTEVKLNYQQ
LQHFLGADFDFSKVIRNLVGVDARRELADSRVKLYIWMNDYPEKMATAMA
WCDDKKELSTLIVNQEFLVGFDFYFDGRTAIELYISLSSEEFQQTQVWER
LAKVVCAPALRLVNDCQAIQIGVSRANDSKIMYYHTLNPNSFIDNLGNEM
ASRVHAYYRHQPVRSLVVCIPEQELTARSIQRLNMYYCMN

Ligand information

• Ligand ID: PIS
• InChI: InChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1
• InChIKey: HWTUHTNZLQJJEV-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: OP(=O)(O)O[P@](=O)(O)[S-]
  OpenEye OEToolkits 1.5.0: OP(=O)(O)OP(=O)(O)[S-]
  CACTVS 3.341: O[P](O)(=O)O[P@](O)([S-])=O
  CACTVS 3.341: O[P](O)(=O)O[P](O)([S-])=O
  ACDLabs 10.04: [S-]P(=O)(O)OP(=O)(O)O
• Formula: H3 O6 P2 S
• Name: TRIHYDROGEN THIODIPHOSPHATE;
  THIOPYROPHOSPHATE
• DrugBank: DB02423
• PDB chain: 8ye0 Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ye0 De Novo Discovery of Pseudo-Natural Prenylated Macrocyclic Peptide Ligands.
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): R63 R131 K133 Y135 Y233 N284 Y286
• Binding residue (residue number reindexed from 1): R63 R131 K133 Y135 Y233 N284 Y286
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

• PDB: RCSB:8ye0, PDBe:8ye0, PDBj:8ye0
• PDBsum: 8ye0
• PubMed: 38837490
• UniProt: A0A551Z2V8