Showing metabocard for 2Fe-2S (MMDBc0047841)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 15:45:23 UTC
Update Date2025-10-07 20:47:46 UTC
Metabolite IDMMDBc0047841
Metabolite Identification
Common Name2Fe-2S
Description2Fe-2S is a diiron-disulfur cluster belonging to the class of iron-sulfur proteins. This cluster plays a crucial role in various biochemical pathways, particularly in electron transport and enzymatic reactions. Structurally, the 2Fe-2S cluster consists of two iron atoms coordinated by two sulfide ions, which facilitates redox reactions essential for cellular metabolism. In the context of catalysis, recent studies have highlighted the potential of 2Fe-2S in sustainable electrocatalytic systems for water-splitting and hydrogen generation, utilizing well-defined single site [2Fe-2S]-metallopolymer catalysts (PMID:41032706 ). Furthermore, the 2Fe-2S iron-sulfur cluster is significant in bacterial systems, as it is integral to proteins involved in electron transport, enzyme activity, and gene regulation, making it a potential antibiotic target (PMID:41007416 ). For instance, the binding of a [2Fe-2S] cluster induces dimerization of the ferric uptake regulator (Fur) in Escherichia coli, a global transcription factor that modulates gene expression in response to iron levels (PMID:40945723 ). This functional versatility underscores the importance of 2Fe-2S clusters in both catalysis and biological systems.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f8b1f30ab40>


  Mrv1652306222023582D          

  8  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.4768    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.6518    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.8339    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  6   1   2   2   2   3  -1   4  -1   5  -1   6  -1
M  END
Download

3D MOL for #<Metabolite:0x00007f8b1f30ab40>

Download
3D SDF for #<Metabolite:0x00007f8b1f30ab40>

  Mrv1652306222023582D          

  8  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.4768    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.6518    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.8339    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  6   1   2   2   2   3  -1   4  -1   5  -1   6  -1
M  END
> <DATABASE_ID>
MMDBc0047841

> <DATABASE_NAME>
MIME

> <SMILES>
S.S.[SH-].[SH-].[SH-].[SH-].[Fe++].[Fe++]

> <INCHI_IDENTIFIER>
InChI=1S/2Fe.6H2S/h;;6*1H2/q2*+2;;;;;;/p-4

> <INCHI_KEY>
MZMMVZPHZTYDNI-UHFFFAOYSA-J

> <FORMULA>
Fe2H8S6

> <MOLECULAR_WEIGHT>
312.11

> <EXACT_MASS>
311.764899

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(lambda2-iron(2+) ion) disulfane tetrasulfanide

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
5.46

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.58

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bis(lambda2-iron(2+) ion) disulfane tetrasulfanide

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for #<Metabolite:0x00007f8b1f30ab40>
Download
PDB for #<Metabolite:0x00007f8b1f30ab40>
HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1 Fe   UNK     0       0.770   0.000   0.000  0.00  0.00          Fe+2
HETATM    2 Fe   UNK     0       6.490   0.000   0.000  0.00  0.00          Fe+2
HETATM    3  S   UNK     0      -0.770   0.000   0.000  0.00  0.00           S-1
HETATM    4  S   UNK     0       4.950   0.000   0.000  0.00  0.00           S-1
HETATM    5  S   UNK     0      10.890   0.000   0.000  0.00  0.00           S-1
HETATM    6  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S-1
HETATM    7  S   UNK     0       4.400  -3.080   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       8.800  -3.080   0.000  0.00  0.00           S+0
MASTER        0    0    0    0    0    0    0    0    8    0    0    0
END

Download
3D PDB for #<Metabolite:0x00007f8b1f30ab40>
Download
SMILES for #<Metabolite:0x00007f8b1f30ab40>
S.S.[SH-].[SH-].[SH-].[SH-].[Fe++].[Fe++]
Download
INCHI for #<Metabolite:0x00007f8b1f30ab40>
InChI=1S/2Fe.6H2S/h;;6*1H2/q2*+2;;;;;;/p-4
Download
Synonyms
ValueSource
Bis(λ²-iron(2+) ion) disulphane tetrasulphanideGenerator
Molecular FormulaFe2H8S6
Average Mass312.11
Monoisotopic Mass311.764899
IUPAC Namebis(lambda2-iron(2+) ion) disulfane tetrasulfanide
Traditional Namebis(lambda2-iron(2+) ion) disulfane tetrasulfanide
CAS Registry NumberNot Available
SMILES
S.S.[SH-].[SH-].[SH-].[SH-].[Fe++].[Fe++]
InChI Identifier
InChI=1S/2Fe.6H2S/h;;6*1H2/q2*+2;;;;;;/p-4
InChI KeyMZMMVZPHZTYDNI-UHFFFAOYSA-J