Atomistry » Chlorine » PDB 5f6x-5fdg » 5f91
Atomistry »
  Chlorine »
    PDB 5f6x-5fdg »
      5f91 »

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: Fri Jul 26 07:41:59 2024

Last articles

Ca in 2RF7
Ca in 2RI8
Ca in 2RI9
Ca in 2RGD
Ca in 2RGE
Ca in 2RGC
Ca in 2RGB
Ca in 2RGA
Ca in 2RDZ
Ca in 2RDJ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy