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Chlorine in PDB 4brq: Legionella Pneumophila NTPDASE1 Crystal Form II, Closed, in Complex with Two Phosphates Bound to Active Site Mg and Product Amp

Enzymatic activity of Legionella Pneumophila NTPDASE1 Crystal Form II, Closed, in Complex with Two Phosphates Bound to Active Site Mg and Product Amp

All present enzymatic activity of Legionella Pneumophila NTPDASE1 Crystal Form II, Closed, in Complex with Two Phosphates Bound to Active Site Mg and Product Amp:
3.6.1.5;

Protein crystallography data

The structure of Legionella Pneumophila NTPDASE1 Crystal Form II, Closed, in Complex with Two Phosphates Bound to Active Site Mg and Product Amp, PDB code: 4brq 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) 29.14 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.737, 85.497, 70.336, 90.00, 106.20, 90.00
R / Rfree (%) 13.875 / 18.711

Other elements in 4brq:

The structure of Legionella Pneumophila NTPDASE1 Crystal Form II, Closed, in Complex with Two Phosphates Bound to Active Site Mg and Product Amp also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Legionella Pneumophila NTPDASE1 Crystal Form II, Closed, in Complex with Two Phosphates Bound to Active Site Mg and Product Amp (pdb code 4brq). 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 Two Phosphates Bound to Active Site Mg and Product Amp, PDB code: 4brq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4brq

Go back to Chlorine Binding Sites List in 4brq
Chlorine binding site 1 out of 2 in the Legionella Pneumophila NTPDASE1 Crystal Form II, Closed, in Complex with Two Phosphates Bound to Active Site Mg and Product 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 II, Closed, in Complex with Two Phosphates Bound to Active Site Mg and Product Amp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1400

b:22.0
occ:0.60
 OD2 A:ASP253 0.6 8.0 0.4
CG A:ASP253 0.9 11.5 0.4
OD1 A:ASP253 1.8 17.7 0.4
CB A:ASP253 2.2 12.3 0.4
O A:HOH2209 3.0 10.8 1.0
CA A:ASP253 3.3 11.1 0.4
CA A:ASP253 3.4 13.4 0.6
NE B:ARG122 3.4 5.0 0.5
CB A:ASP253 3.4 11.7 0.6
ND2 A:ASN240 3.4 10.9 1.0
CD B:ARG122 3.5 14.2 0.5
N B:GLY156 3.6 9.7 1.0
N A:ASP253 3.6 11.0 1.0
CD B:ARG122 3.8 4.5 0.5
C A:PRO252 3.9 11.4 1.0
CA B:GLY156 4.0 10.2 1.0
O A:PRO252 4.1 14.9 1.0
CZ B:ARG122 4.2 4.7 0.5
NH1 B:ARG122 4.3 14.3 0.5
NE B:ARG122 4.3 14.4 0.5
CG A:ASN240 4.4 7.1 1.0
CB A:PRO252 4.4 12.4 1.0
OD1 A:ASN240 4.5 8.2 1.0
NH2 B:ARG122 4.5 6.0 0.5
CZ B:ARG122 4.6 14.5 0.5
OG B:SER225 4.6 8.2 1.0
CB B:SER225 4.7 8.0 1.0
CD2 B:LEU227 4.7 8.9 1.0
C B:THR155 4.7 9.0 1.0
C A:ASP253 4.8 11.0 1.0
CB B:LEU227 4.8 7.6 1.0
CA A:PRO252 4.8 11.6 1.0
CG A:ASP253 4.8 10.6 0.6
CG B:ARG122 4.8 11.6 0.5
CA B:THR155 5.0 9.0 1.0

Chlorine binding site 2 out of 2 in 4brq

Go back to Chlorine Binding Sites List in 4brq
Chlorine binding site 2 out of 2 in the Legionella Pneumophila NTPDASE1 Crystal Form II, Closed, in Complex with Two Phosphates Bound to Active Site Mg and Product 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 II, Closed, in Complex with Two Phosphates Bound to Active Site Mg and Product Amp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1401

b:17.4
occ:0.60
 OD2 B:ASP253 0.9 13.5 0.4
CG B:ASP253 1.2 13.6 0.4
OD1 B:ASP253 1.6 16.8 0.4
CB B:ASP253 2.6 16.5 0.4
O A:HOH2088 3.0 11.5 1.0
O A:HOH2129 3.2 31.2 1.0
NE A:ARG122 3.3 5.8 0.5
CD A:ARG122 3.3 17.0 0.5
ND2 B:ASN240 3.3 12.2 1.0
CA B:ASP253 3.5 15.8 0.4
N B:ASP253 3.5 12.8 1.0
CA B:ASP253 3.6 17.2 0.6
CB B:ASP253 3.7 14.2 0.6
CD A:ARG122 3.7 6.1 0.5
C B:PRO252 3.8 13.7 1.0
N A:GLY156 3.9 11.3 1.0
O B:PRO252 4.0 18.4 1.0
CB B:PRO252 4.0 14.8 1.0
NE A:ARG122 4.1 20.4 0.5
CZ A:ARG122 4.2 5.5 0.5
CG B:ASN240 4.3 8.5 1.0
CA A:GLY156 4.3 12.2 1.0
OD1 B:ASN240 4.3 10.1 1.0
CD2 A:LEU227 4.3 10.6 1.0
NH1 A:ARG122 4.4 14.6 0.5
NH2 A:ARG122 4.5 5.5 0.5
CG A:ARG122 4.6 15.2 0.5
CA B:PRO252 4.6 11.7 1.0
CB A:LEU227 4.6 8.3 1.0
CZ A:ARG122 4.6 15.7 0.5
OG A:SER225 4.9 9.7 1.0
CG B:PRO252 4.9 18.1 1.0
CB A:ARG122 4.9 10.6 0.5
CB A:ARG122 4.9 7.7 0.5
CG A:ARG122 4.9 7.6 0.5
CG A:LEU227 5.0 8.0 1.0
CB A:SER225 5.0 8.6 1.0
C B:ASP253 5.0 15.5 1.0
CG B:ASP253 5.0 10.5 0.6

Reference:

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
Page generated: Fri Jul 11 13:34:16 2025

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