Chlorine in PDB 5f92: Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate

All present enzymatic activity of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate:
4.2.1.2;

The structure of Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate, PDB code: 5f92 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)	40.29 / 1.86
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	180.139, 96.993, 124.129, 90.00, 103.38, 90.00
R / Rfree (%)	14.3 / 18.1

The binding sites of Chlorine atom in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate (pdb code 5f92). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate, PDB code: 5f92:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:61.5 occ:1.00 NE2 A:GLN198 3.4 24.6 1.0 O A:HOH749 3.5 36.2 1.0 CG A:GLN198 3.8 23.2 1.0 O A:HOH758 3.9 38.1 1.0 CE2 B:PHE265 4.0 28.0 0.8 O A:LYS465 4.0 35.6 1.0 CD A:GLN198 4.1 21.6 1.0 CA A:ALA466 4.1 49.1 1.0 N A:GLU467 4.2 62.1 1.0 CZ B:PHE265 4.4 23.2 0.8 C A:ALA466 4.8 50.7 1.0 CB A:ALA466 4.8 41.0 1.0 O A:HOH932 4.8 40.9 1.0 C A:LYS465 4.9 35.5 1.0 N A:ALA466 5.0 38.3 1.0 CB A:GLN198 5.0 20.6 1.0

Chlorine binding site 2 out of 2 in the Fumarate Hydratase of Mycobacterium Tuberculosis in Complex with Formate


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 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:70.3 occ:1.00 NE2 D:GLN94 3.8 36.3 1.0 OE1 D:GLN94 3.9 29.3 1.0 O D:ASP93 4.0 29.7 1.0 CD D:GLN94 4.2 32.0 1.0 CZ3 D:TRP28 4.2 25.1 1.0 OD2 D:ASP93 4.4 58.4 1.0 CH2 D:TRP28 4.4 25.5 1.0 CA D:ALA26 4.5 30.7 1.0 C D:ASP93 4.8 29.4 1.0 CB D:ALA26 4.8 28.0 1.0 CG D:ASP93 5.0 41.7 1.0 N D:ALA26 5.0 40.0 1.0

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