Chlorine in PDB 5hm3: 2.25 Angstrom Resolution Crystal Structure of Long-Chain-Fatty-Acid- Amp Ligase FADD32 From Mycobacterium Tuberculosis in Complex with Inhibitor 5'-O-[(11-Phenoxyundecanoyl)Sulfamoyl]Adenosine

The structure of 2.25 Angstrom Resolution Crystal Structure of Long-Chain-Fatty-Acid- Amp Ligase FADD32 From Mycobacterium Tuberculosis in Complex with Inhibitor 5'-O-[(11-Phenoxyundecanoyl)Sulfamoyl]Adenosine, PDB code: 5hm3 was solved by G.Minasov, Z.Warwrzak, M.L.Kuhn, L.Shuvalova, K.J.Flores, D.J.Wilson, K.D.Grimes, C.C.Aldrich, W.A.Anderson, Center For Structural Genomicsof Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.36 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.779, 74.558, 127.762, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 23.9

The binding sites of Chlorine atom in the 2.25 Angstrom Resolution Crystal Structure of Long-Chain-Fatty-Acid- Amp Ligase FADD32 From Mycobacterium Tuberculosis in Complex with Inhibitor 5'-O-[(11-Phenoxyundecanoyl)Sulfamoyl]Adenosine (pdb code 5hm3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 2.25 Angstrom Resolution Crystal Structure of Long-Chain-Fatty-Acid- Amp Ligase FADD32 From Mycobacterium Tuberculosis in Complex with Inhibitor 5'-O-[(11-Phenoxyundecanoyl)Sulfamoyl]Adenosine, PDB code: 5hm3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 2.25 Angstrom Resolution Crystal Structure of Long-Chain-Fatty-Acid- Amp Ligase FADD32 From Mycobacterium Tuberculosis in Complex with Inhibitor 5'-O-[(11-Phenoxyundecanoyl)Sulfamoyl]Adenosine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 2.25 Angstrom Resolution Crystal Structure of Long-Chain-Fatty-Acid- Amp Ligase FADD32 From Mycobacterium Tuberculosis in Complex with Inhibitor 5'-O-[(11-Phenoxyundecanoyl)Sulfamoyl]Adenosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:81.0 occ:1.00 OG1 A:THR281 3.5 58.2 1.0 N A:THR281 3.9 49.2 1.0 N A:GLY282 4.0 46.5 1.0 O A:GLY227 4.1 47.8 1.0 CA A:GLY227 4.3 51.9 1.0 CA A:THR281 4.6 52.0 1.0 CB A:THR281 4.6 56.4 1.0 C A:GLY227 4.7 47.6 1.0 C A:THR281 4.7 51.3 1.0 CA A:GLY282 4.7 45.8 1.0 CA A:GLU280 4.8 54.6 1.0 CG A:GLU280 4.8 63.9 1.0 C A:GLU280 4.8 50.6 1.0

Chlorine binding site 2 out of 2 in the 2.25 Angstrom Resolution Crystal Structure of Long-Chain-Fatty-Acid- Amp Ligase FADD32 From Mycobacterium Tuberculosis in Complex with Inhibitor 5'-O-[(11-Phenoxyundecanoyl)Sulfamoyl]Adenosine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 2.25 Angstrom Resolution Crystal Structure of Long-Chain-Fatty-Acid- Amp Ligase FADD32 From Mycobacterium Tuberculosis in Complex with Inhibitor 5'-O-[(11-Phenoxyundecanoyl)Sulfamoyl]Adenosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:82.4 occ:0.80 OG1 A:THR172 3.8 61.7 1.0 N A:THR172 4.0 55.9 1.0 CB A:THR172 4.1 62.9 1.0 CA A:THR172 4.7 60.7 1.0 CA A:PRO171 4.9 58.2 1.0 C A:PRO171 5.0 58.2 1.0

M.L.Kuhn, E.Alexander, G.Minasov, H.J.Page, Z.Warwrzak, L.Shuvalova, K.J.Flores, D.J.Wilson, C.Shi, C.C.Aldrich, W.F.Anderson. Structure of the Essential Mtb FADD32 Enzyme: A Promising Drug Target For Treating Tuberculosis. Acs Infect Dis. V. 2 579 2016.
ISSN: ESSN 2373-8227
PubMed: 27547819
DOI: 10.1021/ACSINFECDIS.6B00082