Chlorine in PDB 4brn: Legionella Pneumophila NTPDASE1 Crystal Form III (Closed) in Complex with Mg Amp

The structure of Legionella Pneumophila NTPDASE1 Crystal Form III (Closed) in Complex with Mg Amp, PDB code: 4brn 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)	28.98 / 1.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.333, 83.577, 104.110, 90.00, 90.00, 90.00
R / Rfree (%)	18.61 / 23.014

The structure of Legionella Pneumophila NTPDASE1 Crystal Form III (Closed) in Complex with Mg Amp also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Legionella Pneumophila NTPDASE1 Crystal Form III (Closed) in Complex with Mg Amp (pdb code 4brn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Legionella Pneumophila NTPDASE1 Crystal Form III (Closed) in Complex with Mg Amp, PDB code: 4brn:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Legionella Pneumophila NTPDASE1 Crystal Form III (Closed) in Complex with Mg Amp


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 III (Closed) in Complex with Mg Amp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1395 b:20.2 occ:1.00 O A:HOH2060 2.9 15.5 1.0 O A:HOH2084 3.2 26.9 1.0 ND2 B:ASN240 3.3 15.3 1.0 NE A:ARG122 3.4 12.4 0.5 CD A:ARG122 3.4 11.0 0.5 N A:GLY156 3.5 13.1 1.0 CA B:ASP253 3.5 17.4 1.0 CD A:ARG122 3.6 12.7 0.5 CB B:ASP253 3.6 18.9 1.0 N B:ASP253 3.7 15.4 1.0 C B:PRO252 3.8 15.2 1.0 O B:PRO252 3.8 16.9 1.0 CA A:GLY156 3.9 13.2 1.0 NE A:ARG122 4.0 10.4 0.5 CB B:PRO252 4.1 13.8 1.0 CZ A:ARG122 4.2 12.0 0.5 CG B:ASN240 4.4 14.9 1.0 NH1 A:ARG122 4.4 10.4 0.5 NH2 A:ARG122 4.4 11.8 0.5 CZ A:ARG122 4.5 10.2 0.5 OD1 B:ASN240 4.5 14.6 1.0 CA B:PRO252 4.6 14.2 1.0 C A:THR155 4.6 13.4 1.0 CG A:ARG122 4.6 11.4 0.5 OG A:SER225 4.7 12.9 1.0 CD2 A:LEU227 4.7 12.7 1.0 CB A:SER225 4.8 14.8 1.0 CB A:LEU227 4.8 11.7 1.0 CA A:THR155 4.9 13.4 1.0 C B:ASP253 4.9 18.7 1.0 CG A:ARG122 4.9 12.4 0.5

Chlorine binding site 2 out of 3 in the Legionella Pneumophila NTPDASE1 Crystal Form III (Closed) in Complex with Mg Amp


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 III (Closed) in Complex with Mg Amp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1396 b:19.1 occ:1.00 NE2 A:GLN89 3.2 19.8 1.0 NE2 B:GLN89 3.3 20.4 1.0 N A:GLN89 3.3 18.0 1.0 N B:GLN89 3.4 17.1 1.0 CG2 B:THR94 3.8 19.6 1.0 CG B:GLN89 3.8 19.2 1.0 CG A:GLN89 3.8 19.5 1.0 CG2 A:THR94 3.8 18.3 1.0 CA B:ILE88 3.9 15.5 1.0 CA A:ILE88 3.9 16.0 1.0 CD A:GLN89 4.0 20.2 1.0 CB B:ILE88 4.0 15.6 1.0 CB A:ILE88 4.0 16.2 1.0 CB B:GLN89 4.0 19.0 1.0 CD B:GLN89 4.0 20.7 1.0 CB A:GLN89 4.0 19.5 1.0 C A:ILE88 4.1 17.1 1.0 C B:ILE88 4.1 16.5 1.0 CA A:GLN89 4.3 18.7 1.0 CA B:GLN89 4.3 18.6 1.0 CG2 B:ILE88 4.6 15.2 1.0 CG2 A:ILE88 4.7 16.0 1.0 OG1 A:THR94 4.7 19.8 1.0 O A:HOH2036 4.7 21.4 1.0 O A:HOH2037 4.7 22.4 1.0 OG1 B:THR94 4.8 20.8 1.0 CB A:THR94 4.9 18.4 1.0 CB B:THR94 5.0 19.4 1.0

Chlorine binding site 3 out of 3 in the Legionella Pneumophila NTPDASE1 Crystal Form III (Closed) in Complex with Mg Amp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Legionella Pneumophila NTPDASE1 Crystal Form III (Closed) in Complex with Mg Amp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1397 b:21.6 occ:1.00 O A:HOH2128 3.1 20.2 1.0 O B:HOH2047 3.2 15.9 1.0 ND2 A:ASN240 3.2 18.4 1.0 N A:ASP253 3.7 18.9 1.0 CD B:ARG122 3.7 10.7 0.5 CB A:ASP253 3.8 21.0 1.0 NE B:ARG122 3.8 14.7 0.5 CA A:ASP253 3.8 20.9 1.0 C A:PRO252 3.9 18.6 1.0 CB B:LEU227 4.0 12.2 1.0 CB A:PRO252 4.0 16.8 1.0 O A:PRO252 4.1 18.9 1.0 CD2 B:LEU227 4.2 12.4 1.0 CD B:ARG122 4.2 14.9 0.5 CG A:ASN240 4.2 18.4 1.0 OD1 A:ASN240 4.3 18.5 1.0 CA A:PRO252 4.6 17.8 1.0 NE B:ARG122 4.6 9.9 0.5 CZ B:ARG122 4.7 14.0 0.5 CG B:LEU227 4.7 11.7 1.0 CG A:PRO252 4.7 17.1 1.0 N B:GLY156 4.8 13.8 1.0 CG B:ARG122 4.9 11.1 0.5 NH2 B:ARG122 4.9 13.5 0.5 NH1 B:ARG122 4.9 9.5 0.5 OG B:SER225 5.0 12.4 1.0 CD1 B:LEU227 5.0 11.5 1.0

M.Zebisch, M.Krauss, P.Schaefer, P.Lauble, N.Straeter. Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure V. 21 1460 2013.
ISSN: ISSN 0969-2126
PubMed: 23830739
DOI: 10.1016/J.STR.2013.05.016