Structure of PDB 5yvo Chain A Binding Site BS02

Receptor Information
>5yvo 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 chain5yvo Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5yvo Glutathione transferase Omega 1-1 (GSTO1-1) modulates Akt and MEK1/2 signaling in human neuroblastoma cell SH-SY5Y.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C112 V156 N159
Binding residue
(residue number reindexed from 1)		C110 V154 N157
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:5yvo, PDBe:5yvo, PDBj:5yvo
PDBsum5yvo
PubMed30874320
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

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