Chlorine in PDB 4brh: Legionella Pneumophila NTPDASE1 Crystal Form II (Closed) in Complex with Mg and Thiamine Phosphovanadate

All present enzymatic activity of Legionella Pneumophila NTPDASE1 Crystal Form II (Closed) in Complex with Mg and Thiamine Phosphovanadate:
3.6.1.5;

The structure of Legionella Pneumophila NTPDASE1 Crystal Form II (Closed) in Complex with Mg and Thiamine Phosphovanadate, PDB code: 4brh was solved by M.Zebisch, P.Schaefer, P.Lauble, N.Straeter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.04 / 1.69
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.435, 85.759, 72.306, 90.00, 106.44, 90.00
R / Rfree (%)	15.9 / 19.2

The structure of Legionella Pneumophila NTPDASE1 Crystal Form II (Closed) in Complex with Mg and Thiamine Phosphovanadate also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Vanadium	(V)	22 atoms

The binding sites of Chlorine atom in the Legionella Pneumophila NTPDASE1 Crystal Form II (Closed) in Complex with Mg and Thiamine Phosphovanadate (pdb code 4brh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Legionella Pneumophila NTPDASE1 Crystal Form II (Closed) in Complex with Mg and Thiamine Phosphovanadate, PDB code: 4brh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Legionella Pneumophila NTPDASE1 Crystal Form II (Closed) in Complex with Mg and Thiamine Phosphovanadate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Legionella Pneumophila NTPDASE1 Crystal Form II (Closed) in Complex with Mg and Thiamine Phosphovanadate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1399 b:17.3 occ:0.50 CG A:ASP253 0.9 16.4 0.5 OD1 A:ASP253 1.1 15.2 0.5 OD2 A:ASP253 1.2 17.9 0.5 CB A:ASP253 2.4 16.1 0.5 O A:HOH2170 2.9 12.4 1.0 CA A:ASP253 3.2 16.4 0.5 CD B:ARG122 3.3 9.7 0.5 NE B:ARG122 3.3 9.7 0.5 CA A:ASP253 3.4 16.7 0.5 O A:HOH2155 3.4 16.2 0.5 ND2 A:ASN240 3.5 12.9 1.0 N A:ASP253 3.5 14.6 1.0 CB A:ASP253 3.5 17.4 0.5 N B:GLY156 3.6 10.9 1.0 CD B:ARG122 3.7 10.4 0.5 C A:PRO252 3.8 13.6 1.0 NE B:ARG122 4.0 9.1 0.5 O A:PRO252 4.0 14.7 1.0 CA B:GLY156 4.1 10.3 1.0 CZ B:ARG122 4.2 9.3 0.5 CB A:PRO252 4.2 11.5 1.0 NH1 B:ARG122 4.3 8.9 0.5 CG A:ASN240 4.3 12.0 1.0 OD1 A:ASN240 4.4 12.1 1.0 CZ B:ARG122 4.4 8.9 0.5 NH2 B:ARG122 4.5 9.2 0.5 CG B:ARG122 4.6 9.7 0.5 CA A:PRO252 4.6 11.7 1.0 CD2 B:LEU227 4.6 10.0 1.0 CB B:LEU227 4.7 9.3 1.0 OG B:SER225 4.7 10.3 1.0 C A:ASP253 4.7 16.9 1.0 CB B:SER225 4.7 10.9 1.0 C B:THR155 4.7 9.8 1.0 CG A:ASP253 4.9 17.6 0.5 CA B:THR155 4.9 10.1 1.0 CG B:ARG122 5.0 10.0 0.5

Chlorine binding site 2 out of 2 in the Legionella Pneumophila NTPDASE1 Crystal Form II (Closed) in Complex with Mg and Thiamine Phosphovanadate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Legionella Pneumophila NTPDASE1 Crystal Form II (Closed) in Complex with Mg and Thiamine Phosphovanadate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1400 b:25.9 occ:0.50 CG B:ASP253 0.9 15.2 0.5 OD2 B:ASP253 1.1 14.7 0.5 OD1 B:ASP253 1.2 14.6 0.5 CB B:ASP253 2.4 15.1 0.5 O A:HOH2074 2.9 12.1 1.0 O A:HOH2104 3.1 13.7 0.5 NE A:ARG122 3.2 10.8 0.5 CA B:ASP253 3.2 16.0 0.5 CD A:ARG122 3.3 12.3 0.5 CA B:ASP253 3.3 16.3 0.5 N B:ASP253 3.4 15.3 1.0 CB B:ASP253 3.5 15.8 0.5 ND2 B:ASN240 3.6 14.8 1.0 CD A:ARG122 3.6 11.1 0.5 N A:GLY156 3.7 12.9 1.0 C B:PRO252 3.7 15.1 1.0 O B:PRO252 3.9 16.1 1.0 NE A:ARG122 4.0 12.4 0.5 CZ A:ARG122 4.0 10.8 0.5 CB B:PRO252 4.1 14.2 1.0 CA A:GLY156 4.2 12.3 1.0 NH2 A:ARG122 4.3 10.7 0.5 NH1 A:ARG122 4.4 12.8 0.5 OD1 B:ASN240 4.5 12.0 1.0 CZ A:ARG122 4.5 12.3 0.5 CG B:ASN240 4.5 12.5 1.0 CG A:ARG122 4.5 11.9 0.5 CA B:PRO252 4.6 14.1 1.0 CD2 A:LEU227 4.6 9.8 1.0 C B:ASP253 4.7 17.2 1.0 OG A:SER225 4.7 10.4 1.0 CB A:LEU227 4.7 9.6 1.0 C A:THR155 4.8 11.3 1.0 CB A:SER225 4.8 10.3 1.0 CG A:ARG122 4.9 10.9 0.5 CA A:THR155 4.9 11.4 1.0 CG B:ASP253 4.9 15.2 0.5 CG B:PRO252 4.9 14.1 1.0 CB A:ARG122 5.0 11.6 0.5

M.Zebisch, M.Krauss, P.Schafer, P.Lauble, N.Strater. Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases. Structure V. 21 1460 2013.
ISSN: ISSN 1878-4186
PubMed: 23830739
DOI: 10.1016/J.STR.2013.05.016