Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2068)
Drug Name
Adenylylsulfate
Synonyms
ADENOSINE-5'-PHOSPHOSULFATE; Adenosine 5'-phosphosulfate; Adenosine 5'-sulfatophosphate; Adenosine sulfatophosphate; Adenylyl sulfate; Adenylylsulfate; Phosphosulphate; adenosine 5'-sulphatophosphate; adenosine phosphosulfate; adenylyl-sulfate; adenylyl-sulphate; phosphosulfate; sulfatophosphate; 485-84-7; 5'-Adenylic acid, monoanhydride with sulfuric acid; 5'-Adenylyl sulfate; AMPS; BRN 0067726; CHEBI:17709; [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 427.29 Topological Polar Surface Area 238
Heavy Atom Count 27 Rotatable Bond Count 6
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 14
Cross-matching ID
PubChem CID
10238
ChEBI ID
CHEBI:17709
CAS Number
485-84-7
Formula
C10H14N5O10PS
Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O)N
InChI
1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKey
IRLPACMLTUPBCL-KQYNXXCUSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
ATP DM000020
5957
Unclear 1 [2]
PAPS DM001706
10214
Unclear 1 [2]
Pi DM001709 N. A. Unclear 1 [2]
Sulfite DM001708
1099
Reduction - Reduction 1 [2]
PAP DM001707
164575957
Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000088 Adenylylsulfate ATP Unclear Unclear [2]
MR000089 Adenylylsulfate PAPS Unclear PAPSS1 [2]
MR000090 Adenylylsulfate Sulfite Reduction - Reduction Unclear [2]
MR000091 Adenylylsulfate Pi Unclear ENPP6 [2]
MR000087 PAPS PAP Unclear SULT2A1 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Choline glycerophosphodiester phosphodiesterase (ENPP6) DME0530 Homo sapiens
ENPP6_HUMAN
3.1.4.3
[2]
Dinucleosidetriphosphatase (FHIT) DME0512 Homo sapiens
FHIT_HUMAN
3.6.1.29
[3]
Sulfotransferase 2A1 (SULT2A1) DME0074 Homo sapiens
ST2A1_HUMAN
2.8.2.14
[2]
Sulfurylase kinase 1 (PAPSS1) DME0455 Homo sapiens
PAPS1_HUMAN
2.7.7.4
[4]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Dinucleosidetriphosphatase (FHIT) DME0512 Km = 2.4 microM
FHIT_HUMAN
[3]
Sulfurylase kinase 1 (PAPSS1) DME0455 Km = 0.0004 microM
PAPS1_HUMAN
[4]
References
1 DrugBank 5.0: a major update to the DrugBank database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082. (id: DB03708)
2 Adenosine-5'-phosphosulfate--a multifaceted modulator of bifunctional 3'-phospho-adenosine-5'-phosphosulfate synthases and related enzymes FEBS J. 2013 Jul;280(13):3050-7. doi: 10.1111/febs.12252.
3 Adenylylsulfate-ammonia adenylyltransferase activity is another inherent property of Fhit proteins. Biosci Rep. 2015 Jun 25;35(4). pii: e00235.
4 Human 3'-phosphoadenosine 5'-phosphosulfate synthetase (isoform 1, brain): kinetic properties of the adenosine triphosphate sulfurylase and adenosine 5'-phosphosulfate kinase domains. Biochemistry. 2004 Apr 13;43(14):4356-65.

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