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Magnesium in PDB 6s43: Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(5-(Azocan-1-Ylsulfonyl)-2- Methoxyphenyl)-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-(5-(Azocan-1-Ylsulfonyl)-2- Methoxyphenyl)-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-(5-(Azocan-1-Ylsulfonyl)-2- Methoxyphenyl)-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-(5-(Azocan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide, PDB code: 6s43 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) 84.09 / 1.42
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 175.313, 96.567, 124.349, 90.00, 102.70, 90.00
R / Rfree (%) 17 / 19

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(5-(Azocan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide (pdb code 6s43). 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-(5-(Azocan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide, PDB code: 6s43:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 6s43

Go back to Magnesium Binding Sites List in 6s43
Magnesium binding site 1 out of 2 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(5-(Azocan-1-Ylsulfonyl)-2- Methoxyphenyl)-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-(5-(Azocan-1-Ylsulfonyl)-2- Methoxyphenyl)-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:HOH682 2.1 36.2 1.0
O D:HOH662 2.1 33.5 1.0
O D:HOH914 2.1 34.4 1.0
O B:HOH662 2.1 27.2 1.0
O B:HOH789 2.2 25.8 1.0
O B:GLY305 4.0 18.5 1.0
O B:HOH803 4.1 34.6 1.0
NE2 B:HIS397 4.1 19.1 1.0
O B:HOH823 4.2 22.4 1.0
O D:GLY305 4.3 17.1 1.0
O D:LEU303 4.3 24.8 1.0
CE1 B:HIS397 4.6 18.5 1.0
O B:LEU306 4.7 14.8 1.0
CD1 B:LEU401 4.9 26.7 1.0
CA B:LEU306 5.0 14.1 1.0

Magnesium binding site 2 out of 2 in 6s43

Go back to Magnesium Binding Sites List in 6s43
Magnesium binding site 2 out of 2 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(5-(Azocan-1-Ylsulfonyl)-2- Methoxyphenyl)-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-(5-(Azocan-1-Ylsulfonyl)-2- Methoxyphenyl)-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:HOH627 2.1 42.8 1.0
O D:HOH655 2.2 51.2 1.0
O D:HOH978 2.2 40.5 1.0
O D:HOH636 2.2 24.3 1.0
OG D:SER256 2.3 19.6 1.0
CB D:SER256 3.4 17.0 1.0
N D:SER256 3.9 14.6 1.0
O D:GLY254 3.9 17.7 1.0
OE2 D:GLU257 4.1 24.4 1.0
OE1 D:GLU257 4.1 21.3 1.0
O D:HOH907 4.2 36.2 1.0
CA D:SER256 4.2 15.3 1.0
O D:HOH625 4.3 23.7 1.0
CD D:GLU257 4.4 20.6 1.0
O D:HOH982 5.0 50.0 1.0
C D:LEU255 5.0 14.6 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 17:46:46 2024

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