Chlorine in PDB 5n29: An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex.

All present enzymatic activity of An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex.:
6.3.4.2;

The structure of An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex., PDB code: 5n29 was solved by J.De Souza, A.Dawson, W.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.480, 63.680, 76.580, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 23.5

The binding sites of Chlorine atom in the An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex. (pdb code 5n29). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex., PDB code: 5n29:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:16.5 occ:1.00 O A:HOH787 3.0 14.0 1.0 NZ A:LYS485 3.0 21.1 1.0 NH1 A:ARG541 3.2 15.7 1.0 O A:HOH814 3.3 27.5 1.0 CD1 A:PHE542 3.7 9.8 1.0 CE A:LYS485 3.7 19.8 1.0 CE1 A:PHE542 3.9 9.7 1.0 NH2 A:ARG541 4.0 16.7 1.0 CZ A:ARG541 4.1 16.0 1.0 CG1 A:ILE482 4.2 12.0 1.0 CG2 A:ILE482 4.2 12.1 1.0 CB A:SER565 4.6 10.2 1.0 CD1 A:ILE482 4.6 12.0 1.0 CB A:ILE482 4.8 12.1 1.0 O A:HOH734 4.9 15.3 1.0

Chlorine binding site 2 out of 3 in the An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:29.4 occ:1.00 NZ A:LYS401 3.1 15.9 1.0 NE A:ARG396 3.1 41.5 1.0 OG A:SER366 3.4 15.2 1.0 O A:HOH711 3.4 32.7 1.0 O A:GLY331 3.4 22.9 1.0 NH2 A:ARG396 3.5 38.8 1.0 CE A:LYS401 3.5 14.9 1.0 C A:GLY331 3.5 24.2 1.0 O A:HOH726 3.5 58.6 1.0 CG A:LYS332 3.6 33.9 1.0 CA A:GLY331 3.6 21.9 1.0 CZ A:ARG396 3.7 40.2 1.0 O A:ARG396 4.0 29.0 1.0 CD A:ARG396 4.1 40.2 1.0 CG A:ARG396 4.2 38.9 1.0 N A:LYS332 4.3 27.6 1.0 CB A:SER366 4.4 15.2 1.0 CD A:LYS332 4.4 35.6 1.0 C A:ARG396 4.8 29.7 1.0 OH A:TYR341 4.9 32.6 1.0 CB A:LYS332 4.9 32.4 1.0 CE A:LYS332 4.9 36.9 1.0 NH1 A:ARG396 4.9 40.2 1.0 CA A:LYS332 4.9 30.8 1.0 N A:GLY331 4.9 19.6 1.0

Chlorine binding site 3 out of 3 in the An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of An Improved Model of the Trypanosoma Brucei Ctp Synthase Glutaminase Domain:Acivicin Complex. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:24.3 occ:1.00 N A:ARG500 3.0 14.4 1.0 N A:TYR501 3.1 13.8 1.0 NE2 A:GLN423 3.2 18.5 1.0 CB A:HIS499 3.5 13.2 1.0 C4 A:8JB419 3.6 23.1 1.0 CA A:HIS499 3.7 13.6 1.0 CD2 A:TYR501 3.9 14.4 1.0 C A:HIS499 3.9 14.1 1.0 CA A:ARG500 3.9 14.7 1.0 O A:TYR501 3.9 12.9 1.0 O A:HOH823 3.9 30.3 1.0 CB A:TYR501 4.0 13.6 1.0 C A:ARG500 4.0 14.3 1.0 CA A:TYR501 4.0 13.4 1.0 CD A:GLN423 4.2 16.4 1.0 CB A:ARG500 4.2 15.5 1.0 OE1 A:GLN423 4.3 17.7 1.0 C3 A:8JB419 4.4 21.4 1.0 CG A:TYR501 4.4 14.1 1.0 C A:TYR501 4.4 13.1 1.0 CG A:HIS499 4.6 13.2 1.0 S A:8JB419 4.6 17.0 1.0 O A:HOH729 4.7 10.5 1.0 C5 A:8JB419 4.8 24.9 1.0 CD2 A:HIS499 4.8 13.4 1.0 OE1 A:GLU443 4.8 20.9 1.0 CE2 A:TYR501 4.9 14.7 1.0 CG A:ARG500 4.9 16.4 1.0

J.Oliveira De Souza, A.Dawson, W.N.Hunter. An Improved Model of the Trypanosoma Brucei Ctp Synthetase Glutaminase Domain-Acivicin Complex. Chemmedchem V. 12 577 2017.
ISSN: ESSN 1860-7187
PubMed: 28333400
DOI: 10.1002/CMDC.201700118