Molybdoenzyme molybdenum cofactor (ECMDB23792) (M2MDB004342)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes (1)XML
Proteins (557)
Record Information
Version2.0
Creation Date2015-06-04 15:17:58 -0600
Update Date2015-09-17 16:25:05 -0600
Secondary Accession Numbers
  • ECMDB23792
Identification
Name:Molybdoenzyme molybdenum cofactor
DescriptionA metal-containing Prosthetic group common to nearly all molybdoenzymes and is ubiquitous to all kingdoms of life. Moco-dependent enzymes play central roles in many biologically important processes such as purine and sulfur catabolism in mammals, anaerobic respiration in bacteria, and nitrate assimilation in plants.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • moco (dioxyo)
  • Molybdenum cofactor
  • Molybdenum cofactor (dioxyo)
  • Molybdopterin
  • Molybdopterin cofactor
  • MoO2(OH)DTPP-MP
  • Pterin molybdenum cofactor
Chemical Formula:C10H16MoN5O8PS2
Weight:Average: 525.31
Monoisotopic: 526.923197
InChI Key:VUKICSJFFDCESC-UHFFFAOYSA-L
InChI:InChI=1S/C10H14N5O6PS2.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2
CAS number:73508-07-3
IUPAC Name:{[(1R,10R,16R)-5-amino-7,13,13-trioxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),5,11(15)-trien-16-yl]methoxy}phosphonic acid
Traditional IUPAC Name:[(1R,10R,16R)-5-amino-7,13,13-trioxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),5,11(15)-trien-16-yl]methoxyphosphonic acid
SMILES:O.O.[Mo++].[H]C1(COP(O)([O-])=O)OC2([H])NC3=C(NC2([H])C(S)=C1S)C([O-])=NC(=N)N3
Chemical Taxonomy
Description belongs to the class of organic compounds known as molybdopterins. These are cofactors or analogs thereof, with a structure based on a furan ring fused to a pterin. In addition, the pyran ring features two thiolates, which serve as ligands in molybdo- and tungstoenzymes. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentMolybdopterins
Alternative Parents
Substituents
  • Molybdopterin
  • Pyranopterin
  • Aminopyrimidine
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyran
  • Pyrimidine
  • Alkyl phosphate
  • Heteroaromatic compound
  • Vinylogous amide
  • Oxacycle
  • Azacycle
  • Organic transition metal salt
  • Secondary amine
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic salt
  • Organic zwitterion
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:-2
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility15.1 g/LALOGPS
logP-0.77ALOGPS
logP-2ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.32ChemAxon
pKa (Strongest Basic)0.58ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area201.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.85 m³·mol⁻¹ChemAxon
Polarizability37.28 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
Adenylated molybdopterin + Molybdate <> Molybdoenzyme molybdenum cofactor + Adenosine monophosphate + Water + Molybdoenzyme molybdenum cofactor
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1001490000-091785fadf0c99815232View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2716590000-a90bcfbde344a354202aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03n9-3590100000-a2202d5711a75d478b24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-057i-9807040000-c21a4d117fb17fac0caeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9101010000-ec6e265b2a1018754abcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-34876436187e1e79d1afView in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID71306
HMDB IDNot Available
Pubchem Compound ID56928099
Kegg IDC18237
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available

Enzymes

Protein Details
1. Molybdopterin molybdenumtransferase
General function:
Involved in Mo-molybdopterin cofactor biosynthetic process
Specific function:
Catalyzes the insertion of molybdate into adenylated molybdopterin with the concomitant release of AMP
Gene Name:
moeA
Uniprot ID:
P12281
Molecular weight:
44067
Reactions
Adenylyl-molybdopterin + molybdate = molybdenum cofactor + AMP.