Magnesium in PDB 6s7k: Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-(N-Methylsulfamoyl) Phenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide

Enzymatic activity of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-(N-Methylsulfamoyl) Phenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide

All present enzymatic activity of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-(N-Methylsulfamoyl) Phenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide:
4.2.1.2;

Protein crystallography data

The structure of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-(N-Methylsulfamoyl) Phenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide, PDB code: 6s7k was solved by A.J.Whitehouse, M.D.Libardo, M.Kasbekar, P.Brear, G.Fischer, C.J.Thomas, C.E.Barry, H.I.Boshoff, A.G.Coyne, C.Abell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 120.70 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 174.669, 96.388, 123.707, 90.00, 102.65, 90.00
R / Rfree (%) 17.1 / 19.5

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-(N-Methylsulfamoyl) Phenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide (pdb code 6s7k). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-(N-Methylsulfamoyl) Phenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide, PDB code: 6s7k:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 6s7k

Go back to Magnesium Binding Sites List in 6s7k
Magnesium binding site 1 out of 2 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-(N-Methylsulfamoyl) Phenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-(N-Methylsulfamoyl) Phenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg502

b:30.0
occ:1.00
O B:HOH635 2.1 30.3 1.0
O B:HOH770 2.1 29.2 1.0
O D:HOH638 2.2 41.2 1.0
O D:HOH882 2.3 43.2 1.0
O D:HOH662 2.3 44.8 1.0
NE2 B:HIS397 3.9 21.8 1.0
O B:GLY305 4.0 19.9 1.0
O B:HOH758 4.0 23.9 1.0
O B:HOH805 4.1 38.9 1.0
CE1 B:HIS397 4.3 21.9 1.0
O D:HOH838 4.3 37.2 1.0
O D:GLY305 4.3 18.1 1.0
O D:LEU303 4.3 25.0 1.0
O B:HOH855 4.5 30.0 1.0
O B:LEU306 4.6 15.6 1.0
CD1 B:LEU401 4.8 30.4 1.0
CA B:LEU306 4.9 16.3 1.0

Magnesium binding site 2 out of 2 in 6s7k

Go back to Magnesium Binding Sites List in 6s7k
Magnesium binding site 2 out of 2 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-(N-Methylsulfamoyl) Phenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-(N-Methylsulfamoyl) Phenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg501

b:30.0
occ:1.00
O D:HOH629 1.9 36.4 1.0
O D:HOH722 2.1 30.0 1.0
O D:HOH628 2.2 26.3 1.0
O D:HOH924 2.3 33.6 1.0
OG D:SER256 2.3 19.9 1.0
CB D:SER256 3.3 18.6 1.0
N D:SER256 3.8 15.2 1.0
O D:HOH605 4.0 23.7 1.0
O D:GLY254 4.0 17.3 1.0
OE2 D:GLU257 4.1 28.2 1.0
OE1 D:GLU257 4.1 23.7 1.0
CA D:SER256 4.2 16.9 1.0
O D:HOH875 4.3 37.8 1.0
CD D:GLU257 4.4 22.5 1.0
C D:SER256 5.0 18.3 1.0
C D:LEU255 5.0 17.2 1.0

Reference:

A.J.Whitehouse, M.D.J.Libardo, M.Kasbekar, P.D.Brear, G.Fischer, C.J.Thomas, C.Barry, H.I.M.Boshoff, A.G.Coyne, C.Abell. Targeting of Fumarate Hydratase From Mycobacterium Tuberculosis Using Allosteric Inhibitors with A Dimeric-Binding Mode. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31517489
DOI: 10.1021/ACS.JMEDCHEM.9B01203
Page generated: Tue Dec 15 00:03:21 2020

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