Structure of PDB 7bwl Chain A Binding Site BS01

Receptor Information
>7bwl Chain A (length=168) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADYKIDKEGQHAFIEFRIKHLGYSWLYGRFNDFDGSFTFDEKNPSADKVK
VTINTNSVDTNHAERDKHLRSGDFLNVSKNPTATFESTEVKANGDSADIT
GNLTLNGVTKPVTIKAKLIGQGDDPWGGYRAGFEGSATLKLKDFGIKMDL
GPASQEVELLLSVEGIRQ
Ligand information
Ligand IDUQ8
InChIInChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+
InChIKeyICFIZJQGJAJRSU-SGHXUWJISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
ACDLabs 10.04O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C
FormulaC49 H74 O4
NameUbiquinone-8;
2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-oc taen-1-yl]cyclohexa-2,5-diene-1,4-dione
ChEMBL
DrugBank
ZINCZINC000058633050
PDB chain7bwl Chain A Residue 201 [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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PDB7bwl Crystal structure of the Pseudomonas aeruginosa PA0423 protein and its functional implication in antibiotic sequestration.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		I36 I40 L48 F52 F59 F61 V73 R87 H90 L91 L125 F155 E156 L172
Binding residue
(residue number reindexed from 1)		I14 I18 L26 F30 F37 F39 V51 R65 H68 L69 L103 F133 E134 L150
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7bwl, PDBe:7bwl, PDBj:7bwl
PDBsum7bwl
PubMed32451086
UniProtQ9I690|Y423_PSEAE UPF0312 protein PA0423 (Gene Name=PA0423)

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