Chlorine in PDB 6aq4: Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa

The structure of Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa, PDB code: 6aq4 was solved by A.A.Fedorov, E.V.Fedorov, H.Wang, J.B.Bonanno, L.Carvalho, S.C.Almo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.28 / 1.83
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	138.541, 88.365, 81.252, 90.00, 108.54, 90.00
R / Rfree (%)	19.1 / 23.3

The structure of Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa (pdb code 6aq4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa, PDB code: 6aq4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:67.0 occ:1.00 N A:SER232 3.2 44.3 1.0 NH2 A:ARG204 3.3 74.8 1.0 CZ A:ARG204 3.5 73.8 1.0 NH1 A:ARG204 3.5 84.0 1.0 O A:HOH483 3.5 38.7 1.0 CD A:LYS235 3.7 62.8 1.0 OG A:SER232 3.7 52.4 1.0 CA A:PRO231 3.8 46.2 1.0 CB A:SER232 3.9 53.0 1.0 C A:PRO231 4.0 44.2 1.0 O A:HOH417 4.0 35.6 1.0 CA A:SER232 4.1 48.3 1.0 CG A:LYS235 4.2 52.5 1.0 NE A:ARG204 4.2 56.2 1.0 CE A:LYS235 4.3 74.2 1.0 O A:ARG230 4.4 52.0 1.0 CB A:LYS235 4.7 43.2 1.0 CB A:PRO231 4.8 51.3 1.0 NZ A:LYS235 4.8 76.2 1.0 N A:PRO231 4.9 45.4 1.0 CG A:ARG204 5.0 37.0 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:71.4 occ:1.00 N A:GLU49 3.8 39.0 1.0 O A:HOH530 3.9 52.9 1.0 O C:HOH501 4.0 45.1 1.0 CA A:ALA48 4.0 39.4 1.0 CB A:ALA48 4.1 39.0 1.0 C A:ALA48 4.5 41.6 1.0 CB A:GLU49 4.6 47.2 1.0 CA A:GLU49 4.9 43.3 1.0 O C:HOH511 4.9 51.5 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:71.4 occ:1.00 O B:HOH492 3.5 45.1 1.0 N B:GLU49 3.6 36.5 1.0 CB B:GLU49 4.0 40.2 1.0 CA B:ALA48 4.3 38.4 1.0 CA B:GLU49 4.4 38.5 1.0 C B:ALA48 4.4 42.8 1.0 CB B:ALA48 4.5 37.9 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl304 b:19.9 occ:0.50 O C:HOH431 2.9 31.6 1.0 N C:ASP135 3.4 26.3 1.0 CD1 C:ILE108 3.9 28.4 1.0 CA C:ALA134 4.0 25.5 1.0 CB C:ASP135 4.1 23.0 1.0 C C:ALA134 4.2 29.3 1.0 CG1 C:ILE108 4.3 30.9 1.0 CA C:ASP135 4.4 27.7 1.0 O C:ALA133 4.6 28.1 1.0 CB C:ALA134 4.7 19.3 1.0 O C:HOH477 4.9 43.5 1.0 N C:ALA134 4.9 27.7 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Protein Cite From Mycobacterium Tuberculosis in Complex with Magnesium, Pyruvate and Citramalyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl305 b:83.2 occ:1.00 CB C:PRO63 3.2 54.1 1.0 CA C:PRO63 3.6 53.1 1.0 N C:ALA92 3.8 47.8 1.0 CB C:THR91 3.9 52.0 1.0 CA C:THR91 3.9 46.6 1.0 OH C:TYR93 4.0 47.7 1.0 CZ C:TYR93 4.0 44.4 1.0 O C:LEU59 4.0 64.0 1.0 CE2 C:TYR93 4.1 41.2 1.0 CG C:PRO63 4.1 65.8 1.0 O C:ARG60 4.2 71.0 1.0 N C:PRO63 4.3 58.8 1.0 CD C:PRO63 4.4 65.7 1.0 C C:THR91 4.4 45.9 1.0 CG2 C:THR91 4.5 54.6 1.0 O C:HOH419 4.6 49.5 1.0 CE1 C:TYR93 4.7 43.9 1.0 CD2 C:TYR93 4.7 38.8 1.0 C C:PRO63 4.8 56.0 1.0 C C:ARG60 4.9 71.8 1.0 CB C:ALA92 4.9 51.6 1.0 CA C:ALA92 4.9 51.9 1.0 O C:GLY90 5.0 65.6 1.0

H.Wang, A.A.Fedorov, E.V.Fedorov, D.M.Hunt, A.Rodgers, H.L.Douglas, A.Garza-Garcia, J.B.Bonanno, S.C.Almo, L.P.S.De Carvalho. An Essential Bifunctional Enzyme Inmycobacterium Tuberculosisfor Itaconate Dissimilation and Leucine Catabolism. Proc.Natl.Acad.Sci.Usa V. 116 15907 2019.
ISSN: ESSN 1091-6490
PubMed: 31320588
DOI: 10.1073/PNAS.1906606116