Atomistry » Magnesium » PDB 6s5d-6sh6 » 6s7u
Atomistry »
  Magnesium »
    PDB 6s5d-6sh6 »
      6s7u »

Magnesium in PDB 6s7u: Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(1H-Indol-3-Yl)Acetamide

Enzymatic activity of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(1H-Indol-3-Yl)Acetamide

All present enzymatic activity of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(1H-Indol-3-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-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(1H-Indol-3-Yl)Acetamide, PDB code: 6s7u 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) 121.20 / 1.48
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 175.258, 96.662, 124.259, 90.00, 102.75, 90.00
R / Rfree (%) 17.4 / 19.8

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-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(1H-Indol-3-Yl)Acetamide (pdb code 6s7u). 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-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(1H-Indol-3-Yl)Acetamide, PDB code: 6s7u:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 6s7u

Go back to Magnesium Binding Sites List in 6s7u
Magnesium binding site 1 out of 2 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(1H-Indol-3-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-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(1H-Indol-3-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg502

b:30.0
occ:1.00
 O B:HOH653 2.0 27.7 1.0
O B:HOH808 2.1 26.8 1.0
O D:HOH912 2.1 33.7 1.0
O D:HOH654 2.1 30.7 1.0
O D:HOH688 2.2 40.9 1.0
O B:GLY305 3.9 18.3 1.0
O B:HOH820 4.0 35.6 1.0
NE2 B:HIS397 4.1 19.8 1.0
O B:HOH813 4.1 22.3 1.0
O D:GLY305 4.3 17.7 1.0
O D:HOH835 4.3 33.7 1.0
O D:LEU303 4.3 24.8 1.0
CE1 B:HIS397 4.5 19.7 1.0
O B:LEU306 4.6 14.5 1.0
O D:HOH729 4.7 37.8 1.0
CD1 B:LEU401 4.8 24.2 1.0
CA B:LEU306 4.9 14.5 1.0

Magnesium binding site 2 out of 2 in 6s7u

Go back to Magnesium Binding Sites List in 6s7u
Magnesium binding site 2 out of 2 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(1H-Indol-3-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-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(1H-Indol-3-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg501

b:30.0
occ:1.00
 O D:HOH634 2.1 30.0 1.0
O D:HOH788 2.2 30.0 1.0
O D:HOH659 2.3 22.8 1.0
OG D:SER256 2.3 18.6 1.0
O D:HOH984 2.4 30.0 1.0
CB D:SER256 3.4 16.8 1.0
N D:SER256 4.0 14.0 1.0
O D:GLY254 4.0 17.1 1.0
OE2 D:GLU257 4.1 23.5 1.0
O D:HOH909 4.1 35.6 1.0
OE1 D:GLU257 4.1 19.4 1.0
O D:HOH627 4.2 24.7 1.0
CA D:SER256 4.3 16.2 1.0
CD D:GLU257 4.4 18.0 1.0
O D:HOH993 4.6 51.1 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 17:47:59 2024

Last articles

Mg in 4DUZ
Mg in 4DUY
Mg in 4DR7
Mg in 4DR6
Mg in 4DR5
Mg in 4DUX
Mg in 4DUW
Mg in 4DUV
Mg in 4DUO
Mg in 4DUG
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy