Structure of PDB 8x0v Chain C Binding Site BS01

Receptor Information
>8x0v Chain C (length=183) Species: 1718872 (Stachybotrys sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLPGLNYVHSGFPAPGLRQINRHITGHDDNGKSVFLSTDHGDHHRIMGEK
QAVANILYSTQETPVQLNGNVDIDKAAKEEPPLHYHNGSIVRMIDFAPAV
ESPLHRAVSIDYGIVVEGVFKLVLDSGEERIMRQGDVSVQRATAHKWINI
TDNGTAPGRMMWILLDCHDVVVNGQVMEGYLGD
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 C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		G60 R104 I106 F108 H117 H157 W159 W174
Binding residue
(residue number reindexed from 1)		G48 R92 I94 F96 H105 H145 W147 W162
Annotation score1
External links