Structure of PDB 8x0v Chain J Binding Site BS01

Receptor Information

>8x0v Chain J (length=184) Species: 1718872 (Stachybotrys sp.)

VLPGLNYVHSGFPAPGLRQINRHITGHDDNGKSVFLSTDHGDHHRIMGEK
QAVANILYSTQETPVQLNGNVDIDKAAKEEPPLHYHNGSIVRMIDFAPAV
ESPLHRAVSIDYGIVVEGVFKLVLDSGEERIMRQGDVSVQRATAHKWINI
TDNGTAPGRMMWILLDCHDVVVNGQVMEGYLGDL

Ligand information

• Ligand ID: XP3
• InChI: InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-13-10-14(18)11-16(19)15(13)12-17/h6-7,14,17-18H,2-5,8-12H2,1H3
• InChIKey: UIYPBPASYFNZQB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCCCCC=CCCC1=C(CO)C(=O)C[CH](O)C1
  CACTVS 3.385: CCCCC/C=C/CCC1=C(CO)C(=O)C[C@H](O)C1
  OpenEye OEToolkits 2.0.7: CCCCC/C=C/CCC1=C(C(=O)C[C@@H](C1)O)CO
  OpenEye OEToolkits 2.0.7: CCCCCC=CCCC1=C(C(=O)CC(C1)O)CO
• Formula: C16 H26 O3
• Name: (5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one
• PDB chain: 8x0v Chain J Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8x0v Structural and Computational Insights into the Noncanonical Aromatization in Fungal Polyketide Biosynthesis
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): R104 V112 H117 H157
• Binding residue (residue number reindexed from 1): R92 V100 H105 H145
• Annotation score: 1

External links

• PDB: RCSB:8x0v, PDBe:8x0v, PDBj:8x0v
• PDBsum: 8x0v