Structure of PDB 5ueh Chain A Binding Site BS01

Receptor Information
>5ueh Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GESARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVI
NINLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKL
LPDDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFRKEFTK
LEEVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLW
MAAMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGL
Ligand information
Ligand ID85P
InChIInChI=1S/C16H9ClFNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(24-25(18,22)23)5-6-14(12)19-15/h1-8H,(H,20,21)
InChIKeyJIDKWLMRAUBGRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(nc2ccc(O[S](F)(=O)=O)cc12)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c3cc(ccc3n2)OS(=O)(=O)F)C(=O)O)Cl
ACDLabs 12.01c1(ccc3c(c1)c(C(O)=O)cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O
FormulaC16 H9 Cl F N O5 S
Name2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5ueh Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ueh Inverse Drug Discovery" Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M29 L56 A186 M187 F225 L226 Y229
Binding residue
(residue number reindexed from 1)		M27 L54 A184 M185 F223 L224 Y227
Annotation score1
Enzymatic activity
Enzyme Commision number 1.20.4.2: methylarsonate reductase.
1.8.5.1: glutathione dehydrogenase (ascorbate).
2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0045174 glutathione dehydrogenase (ascorbate) activity
GO:0050610 methylarsonate reductase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0010880 regulation of release of sequestered calcium ion into cytosol by sarcoplasmic reticulum
GO:0010881 regulation of cardiac muscle contraction by regulation of the release of sequestered calcium ion
GO:0014810 positive regulation of skeletal muscle contraction by regulation of release of sequestered calcium ion
GO:0019852 L-ascorbic acid metabolic process
GO:0042178 xenobiotic catabolic process
GO:0060315 negative regulation of ryanodine-sensitive calcium-release channel activity
GO:0060316 positive regulation of ryanodine-sensitive calcium-release channel activity
GO:0071243 cellular response to arsenic-containing substance
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ueh, PDBe:5ueh, PDBj:5ueh
PDBsum5ueh
PubMed29265822
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

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