Structure of PDB 8x0v Chain G Binding Site BS01

Receptor Information
>8x0v Chain G (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 G 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)		M59 G60 A64 R104 I106 F108 V112 E113 S114 H157 W159
Binding residue
(residue number reindexed from 1)		M47 G48 A52 R92 I94 F96 V100 E101 S102 H145 W147
Annotation score1
External links