Structure of PDB 3vln Chain A Binding Site BS01

Receptor Information
>3vln 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]
GESARSLGKGSAPPGPVPEGSIRIYSMRFSPFAERTRLVLKAKGIRHEVI
NINLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKL
LPDDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFRKEFTK
LEEVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLW
MAAMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGL
Ligand information
Ligand IDASC
InChIInChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
InChIKeyCIWBSHSKHKDKBQ-JLAZNSOCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH]1OC(=O)C(=C1O)O
OpenEye OEToolkits 1.5.0C(C(C1C(=C(C(=O)O1)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
CACTVS 3.341OC[C@H](O)[C@H]1OC(=O)C(=C1O)O
ACDLabs 10.04O=C1OC(C(O)=C1O)C(O)CO
FormulaC6 H8 O6
NameASCORBIC ACID;
Vitamin C
ChEMBLCHEMBL196
DrugBankDB00126
ZINCZINC000100006770
PDB chain3vln Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vln Structural insights into the dehydroascorbate reductase activity of human omega-class glutathione transferases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F34 V72 P73 S86
Binding residue
(residue number reindexed from 1)		F32 V70 P71 S84
Annotation score5
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:3vln, PDBe:3vln, PDBj:3vln
PDBsum3vln
PubMed22522127
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

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