Structure of PDB 8x0v Chain A Binding Site BS01

Receptor Information
>8x0v Chain A (length=188) Species: 1718872 (Stachybotrys sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLPGLNYVHSGFPAPGLRQINRHITGHDDNGKSVFLSTDHGDHHRIMGEK
QAVANILYSTQETPVQLNGNVDIDKAAKEEPPLHYHNGSIVRMIDFAPAV
ESPLHRAVSIDYGIVVEGVFKLVLDSGEERIMRQGDVSVQRATAHKWINI
TDNGTAPGRMMWILLDCHDVVVNGQVMEGYLGDLEKEY
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 A 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)		A64 R104 I106 F108 E113 S114 H117 W174 Y200
Binding residue
(residue number reindexed from 1)		A52 R92 I94 F96 E101 S102 H105 W162 Y188
Annotation score1
External links