Structure of PDB 8x0v Chain F Binding Site BS01

Receptor Information
>8x0v Chain F (length=182) Species: 1718872 (Stachybotrys sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPGLNYVHSGFPAPGLRQINRHITGHDDNGKSVFLSTDHGDHHRIMGEKQ
AVANILYSTQETPVQLNGNVDIDKAAKEEPPLHYHNGSIVRMIDFAPAVE
SPLHRAVSIDYGIVVEGVFKLVLDSGEERIMRQGDVSVQRATAHKWINIT
DNGTAPGRMMWILLDCHDVVVNGQVMEGYLGD
Ligand information
Ligand IDXP3
InChIInChI=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
InChIKeyUIYPBPASYFNZQB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCC=CCCC1=C(CO)C(=O)C[CH](O)C1
CACTVS 3.385CCCCC/C=C/CCC1=C(CO)C(=O)C[C@H](O)C1
OpenEye OEToolkits 2.0.7CCCCC/C=C/CCC1=C(C(=O)C[C@@H](C1)O)CO
OpenEye OEToolkits 2.0.7CCCCCC=CCCC1=C(C(=O)CC(C1)O)CO
FormulaC16 H26 O3
Name(5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one
ChEMBL
DrugBank
ZINC
PDB chain8x0v Chain F Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8x0v Structural and Computational Insights into the Noncanonical Aromatization in Fungal Polyketide Biosynthesis
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R104 F108 S114 H157 W159 W174
Binding residue
(residue number reindexed from 1)		R91 F95 S101 H144 W146 W161
Annotation score1
External links