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Chlorine in PDB 5f91: Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-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-(Azepan-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-(Azepan-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-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide), PDB code: 5f91 was solved by M.Kasbekar, G.Fischer, B.T.Mott, A.Yasgar, M.Hyvonen, H.I.Boshoff, C.Abell, C.E.Barry, C.J.Thomas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.81 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 175.212, 96.497, 124.376, 90.00, 102.68, 90.00
R / Rfree (%) 15.1 / 19.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide) (pdb code 5f91). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide), PDB code: 5f91:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5f91

Go back to Chlorine Binding Sites List in 5f91
Chlorine binding site 1 out of 5 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:66.5
occ:1.00
 O A:ASP93 4.0 27.7 1.0
O A:LYS25 4.0 42.9 1.0
CZ3 A:TRP28 4.2 30.1 1.0
NE2 A:GLN94 4.3 36.8 1.0
CH2 A:TRP28 4.3 21.8 1.0
OD2 A:ASP93 4.3 49.7 1.0
C A:LYS25 4.4 46.6 1.0
CA A:ALA26 4.4 40.1 1.0
OE1 A:GLN94 4.4 25.1 1.0
N A:ALA26 4.5 42.4 1.0
CD A:GLN94 4.6 30.6 1.0
CB A:ALA26 4.7 29.4 1.0
CG A:ASP93 4.8 36.9 1.0
C A:ASP93 5.0 26.9 1.0
CB A:LYS25 5.0 48.4 1.0

Chlorine binding site 2 out of 5 in 5f91

Go back to Chlorine Binding Sites List in 5f91
Chlorine binding site 2 out of 5 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:68.7
occ:1.00
 O B:LYS25 3.9 53.1 1.0
O B:ASP93 3.9 28.7 1.0
CZ3 B:TRP28 4.2 27.0 1.0
NE2 B:GLN94 4.3 39.5 1.0
OE1 B:GLN94 4.3 35.1 1.0
CH2 B:TRP28 4.3 27.6 1.0
C B:LYS25 4.3 51.9 1.0
CA B:ALA26 4.4 43.4 1.0
OD2 B:ASP93 4.4 42.8 1.0
CD B:GLN94 4.6 32.8 1.0
N B:ALA26 4.6 46.8 1.0
CB B:ALA26 4.8 37.9 1.0
C B:ASP93 4.9 27.3 1.0
CG B:ASP93 4.9 40.7 1.0
CB B:LYS25 5.0 55.1 1.0

Chlorine binding site 3 out of 5 in 5f91

Go back to Chlorine Binding Sites List in 5f91
Chlorine binding site 3 out of 5 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-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:Cl503

b:71.9
occ:1.00
 O B:ASP92 3.2 31.4 1.0
O B:HOH657 3.4 31.8 1.0
O B:LEU46 3.8 30.3 1.0
O B:HOH602 4.0 41.0 1.0
C B:ASP92 4.3 35.8 1.0
O B:HOH793 4.3 45.3 1.0
CB B:ASP92 4.4 38.2 1.0
CD1 B:ILE51 4.5 26.9 1.0
O B:HOH656 4.7 33.6 1.0
CA B:ASP92 4.9 28.9 1.0

Chlorine binding site 4 out of 5 in 5f91

Go back to Chlorine Binding Sites List in 5f91
Chlorine binding site 4 out of 5 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-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:Cl504

b:58.7
occ:1.00
 NH2 B:ARG259 3.5 38.4 1.0
CZ B:ARG259 3.7 44.3 1.0
NE B:ARG259 3.7 34.0 1.0
O B:HOH620 4.0 23.6 1.0
CB B:ARG259 4.3 27.9 1.0
O B:SER256 4.3 21.1 1.0
NH1 B:ARG259 4.4 43.0 1.0
CD B:ARG259 4.5 31.8 1.0
O B:LEU258 4.9 22.2 1.0
O B:HOH682 4.9 29.3 1.0
CG B:ARG259 5.0 26.0 1.0

Chlorine binding site 5 out of 5 in 5f91

Go back to Chlorine Binding Sites List in 5f91
Chlorine binding site 5 out of 5 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-1-Ylsulfonyl)-2- Methoxyphenyl)-2-(4-Oxo-3,4-Dihydrophthalazin-1-Yl)Acetamide)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate and Allosteric Modulator (N-(5-(Azepan-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:Cl501

b:63.3
occ:1.00
 O D:ASP93 4.0 31.4 1.0
OD2 D:ASP93 4.1 60.3 1.0
O D:LYS25 4.1 52.4 1.0
CZ3 D:TRP28 4.2 28.1 1.0
CH2 D:TRP28 4.2 27.3 1.0
OE1 D:GLN94 4.5 35.9 1.0
NE2 D:GLN94 4.5 44.9 1.0
CA D:ALA26 4.5 51.2 1.0
C D:LYS25 4.6 61.9 1.0
CB D:ALA26 4.7 43.5 1.0
CD D:GLN94 4.8 34.1 1.0
N D:ALA26 4.8 54.4 1.0
CG D:ASP93 4.8 51.3 1.0
C D:ASP93 4.9 29.5 1.0

Reference:

M.Kasbekar, G.Fischer, B.T.Mott, A.Yasgar, M.Hyvonen, H.I.Boshoff, C.Abell, C.E.Barry, C.J.Thomas. Selective Small Molecule Inhibitor of the Mycobacterium Tuberculosis Fumarate Hydratase Reveals An Allosteric Regulatory Site. Proc.Natl.Acad.Sci.Usa V. 113 7503 2016.
ISSN: ESSN 1091-6490
PubMed: 27325754
DOI: 10.1073/PNAS.1600630113
Page generated: Sat Jul 12 01:57:35 2025

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