Structure of PDB 5v3q Chain A Binding Site BS01

Receptor Information
>5v3q 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 IDMLX
InChIInChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22)
InChIKeyRPFLJHUKWQKWPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)F)C(=O)CCl
OpenEye OEToolkits 2.0.7c1cc(ccc1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-]
ACDLabs 12.01FC(F)(F)C(=O)NCCCN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O
FormulaC13 H13 Cl F3 N3 O4
NameN-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide
ChEMBLCHEMBL1502738
DrugBank
ZINCZINC000004981065
PDB chain5v3q Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5v3q GSTO1-1 plays a pro-inflammatory role in models of inflammation, colitis and obesity.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		C32 P33 F34 L56 W222 Y229
Binding residue
(residue number reindexed from 1)		C30 P31 F32 L54 W220 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5v3q, PDBe:5v3q, PDBj:5v3q
PDBsum5v3q
PubMed29259211
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

[Back to BioLiP]