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Magnesium in PDB 6s88: Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-((1,2,4,5-Tetrahydro- 3H-Benzo[D]Azepin-3-Yl)Sulfonyl)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-((1,2,4,5-Tetrahydro- 3H-Benzo[D]Azepin-3-Yl)Sulfonyl)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-((1,2,4,5-Tetrahydro- 3H-Benzo[D]Azepin-3-Yl)Sulfonyl)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-((1,2,4,5-Tetrahydro- 3H-Benzo[D]Azepin-3-Yl)Sulfonyl)Phenyl)-2-(4-Oxo-3,4- Dihydrophthalazin-1-Yl)Acetamide, PDB code: 6s88 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) 84.41 / 1.59
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 175.710, 96.775, 124.796, 90.00, 102.74, 90.00
R / Rfree (%) 18.4 / 20.5

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-((1,2,4,5-Tetrahydro- 3H-Benzo[D]Azepin-3-Yl)Sulfonyl)Phenyl)-2-(4-Oxo-3,4- Dihydrophthalazin-1-Yl)Acetamide (pdb code 6s88). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-((1,2,4,5-Tetrahydro- 3H-Benzo[D]Azepin-3-Yl)Sulfonyl)Phenyl)-2-(4-Oxo-3,4- Dihydrophthalazin-1-Yl)Acetamide, PDB code: 6s88:

Magnesium binding site 1 out of 1 in 6s88

Go back to Magnesium Binding Sites List in 6s88
Magnesium binding site 1 out of 1 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(2-Methoxy-5-((1,2,4,5-Tetrahydro- 3H-Benzo[D]Azepin-3-Yl)Sulfonyl)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-((1,2,4,5-Tetrahydro- 3H-Benzo[D]Azepin-3-Yl)Sulfonyl)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 D:HOH591 2.1 32.3 1.0
O B:HOH780 2.1 27.5 1.0
O D:HOH765 2.1 30.0 1.0
O B:HOH704 2.2 28.4 1.0
O D:HOH631 2.3 30.0 1.0
O B:GLY305 4.0 21.5 1.0
O B:HOH788 4.1 28.4 1.0
NE2 B:HIS397 4.1 22.2 1.0
O B:HOH828 4.2 34.9 1.0
O D:HOH733 4.2 35.4 1.0
O D:GLY305 4.2 21.2 1.0
O D:LEU303 4.3 26.2 1.0
CE1 B:HIS397 4.5 23.4 1.0
O B:LEU306 4.6 17.8 1.0
CD1 B:LEU401 4.8 30.1 1.0
CA B:LEU306 4.9 17.3 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 Oct 1 17:48:42 2024

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