Chlorine in PDB 4wwd: High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs

The structure of High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs, PDB code: 4wwd was solved by A.Volbeda, J.Coves, A.P.Maillard, S.Kuennemann, C.Grosse, G.Schleuder, I.Petit-Haertlein, E.De Rosny, D.H.Nies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.79 / 1.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	32.420, 32.420, 196.100, 90.00, 90.00, 90.00
R / Rfree (%)	13 / 17.2

The structure of High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs also contains other interesting chemical elements:

Cobalt	(Co)	1 atom
Potassium	(K)	1 atom

The binding sites of Chlorine atom in the High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs (pdb code 4wwd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs, PDB code: 4wwd:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:13.3 occ:0.48 CL A:CL202 0.0 13.3 0.5 CL A:CL202 0.8 12.2 0.3 HD1 A:HIS46 2.2 6.4 1.0 H A:LEU51 2.2 6.4 1.0 O A:HOH386 2.4 9.2 0.5 O A:HOH368 2.8 13.4 0.4 HA A:PRO50 2.8 6.7 1.0 O A:HOH329 2.8 10.2 0.5 HG A:LEU51 3.0 6.7 1.0 ND1 A:HIS46 3.0 5.7 1.0 N A:LEU51 3.2 6.0 1.0 HB3 A:PRO50 3.4 6.8 1.0 HB3 A:HIS46 3.5 4.9 1.0 O A:HOH386 3.5 5.5 0.5 CA A:PRO50 3.5 5.7 1.0 HA A:HIS46 3.6 5.5 1.0 O A:HIS46 3.6 5.9 1.0 HB2 A:LEU51 3.6 5.5 1.0 HB2 A:PRO50 3.7 6.2 1.0 CB A:PRO50 3.7 6.7 1.0 O A:HOH368 3.8 16.1 0.6 CG A:LEU51 3.9 7.4 1.0 C A:PRO50 3.9 5.6 1.0 CG A:HIS46 3.9 4.9 1.0 O A:HOH403 4.0 11.6 1.0 CB A:HIS46 4.0 4.6 1.0 CE1 A:HIS46 4.0 6.6 1.0 CB A:LEU51 4.0 6.0 1.0 HE1 A:HIS46 4.1 6.6 1.0 HH21 A:ARG56 4.1 8.5 0.6 CA A:HIS46 4.1 5.3 1.0 CA A:LEU51 4.2 6.0 1.0 HD11 A:LEU51 4.3 7.5 1.0 C A:HIS46 4.3 5.3 1.0 O A:HOH399 4.4 32.6 0.5 CD1 A:LEU51 4.6 7.5 1.0 HH22 A:ARG56 4.6 9.3 0.6 O A:LEU51 4.7 7.0 1.0 O A:HOH494 4.7 17.0 1.0 NH2 A:ARG56 4.7 9.1 0.6 HD12 A:LEU51 4.7 8.1 1.0 HD23 A:LEU51 4.8 7.1 1.0 N A:PRO50 4.8 5.4 1.0 HB2 A:HIS46 4.9 4.9 1.0 CD2 A:LEU51 4.9 7.2 1.0 HA A:LEU51 4.9 6.0 1.0 C A:LEU51 5.0 5.3 1.0 HB3 A:LEU51 5.0 5.7 1.0

Chlorine binding site 2 out of 3 in the High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:12.2 occ:0.35 CL A:CL202 0.0 12.2 0.3 CL A:CL202 0.8 13.3 0.5 O A:HOH386 2.0 9.2 0.5 O A:HOH329 2.0 10.2 0.5 HD1 A:HIS46 2.5 6.4 1.0 H A:LEU51 2.5 6.4 1.0 O A:HOH386 3.0 5.5 0.5 O A:HOH368 3.1 13.4 0.4 HG A:LEU51 3.1 6.7 1.0 HB2 A:LEU51 3.2 5.5 1.0 HH21 A:ARG56 3.3 8.5 0.6 ND1 A:HIS46 3.4 5.7 1.0 O A:HOH403 3.4 11.6 1.0 N A:LEU51 3.4 6.0 1.0 HA A:PRO50 3.6 6.7 1.0 CG A:LEU51 3.8 7.4 1.0 HD11 A:LEU51 3.8 7.5 1.0 CB A:LEU51 3.8 6.0 1.0 HH22 A:ARG56 3.9 9.3 0.6 NH2 A:ARG56 3.9 9.1 0.6 HB3 A:PRO50 3.9 6.8 1.0 HB2 A:PRO50 4.0 6.2 1.0 O A:HOH399 4.0 32.6 0.5 HB3 A:HIS46 4.1 4.9 1.0 HE1 A:HIS46 4.1 6.6 1.0 CA A:PRO50 4.1 5.7 1.0 CE1 A:HIS46 4.2 6.6 1.0 O A:HOH368 4.2 16.1 0.6 CB A:PRO50 4.2 6.7 1.0 CA A:LEU51 4.2 6.0 1.0 C A:PRO50 4.3 5.6 1.0 CD1 A:LEU51 4.3 7.5 1.0 HG3 A:ARG56 4.3 7.3 0.4 O A:HIS46 4.4 5.9 1.0 HA A:HIS46 4.4 5.5 1.0 CG A:HIS46 4.4 4.9 1.0 HD2 A:ARG56 4.4 7.4 0.6 O A:LEU51 4.5 7.0 1.0 HD12 A:LEU51 4.6 8.1 1.0 CB A:HIS46 4.6 4.6 1.0 HG3 A:ARG56 4.6 7.8 0.6 HB3 A:LEU51 4.7 5.7 1.0 HB2 A:ARG56 4.8 5.9 0.6 C A:LEU51 4.8 5.3 1.0 CA A:HIS46 4.9 5.3 1.0

Chlorine binding site 3 out of 3 in the High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of High-Resolution Structure of the Co-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:8.0 occ:0.37 O A:HOH389 1.3 13.2 0.5 H A:ALA134 2.2 4.7 1.0 O A:GLU130 2.8 6.7 1.0 HB1 A:ALA134 2.9 6.0 1.0 HD2 A:PRO133 3.0 5.7 1.0 HA A:HIS131 3.0 5.4 1.0 N A:ALA134 3.1 4.7 1.0 HB2 A:PRO133 3.2 7.5 1.0 O A:HOH319 3.2 25.0 0.5 HB3 A:ALA134 3.2 6.5 1.0 CB A:ALA134 3.4 5.8 1.0 CD A:PRO133 3.8 5.2 1.0 CA A:HIS131 3.8 5.1 1.0 C A:HIS131 3.8 4.4 1.0 O A:HIS131 3.8 5.3 1.0 CA A:ALA134 3.8 4.5 1.0 C A:GLU130 3.9 5.8 1.0 CB A:PRO133 3.9 6.8 1.0 N A:PRO133 3.9 4.1 1.0 C A:PRO133 4.1 4.8 1.0 HG2 A:PRO133 4.1 6.8 1.0 CG A:PRO133 4.2 6.6 1.0 CA A:PRO133 4.2 5.1 1.0 N A:HIS131 4.3 4.8 1.0 HA A:ALA134 4.3 4.7 1.0 HB2 A:ALA134 4.3 5.4 1.0 HD2 A:HIS131 4.4 7.5 1.0 N A:ARG132 4.4 3.6 1.0 H A:PHE135 4.5 4.4 1.0 HD3 A:PRO133 4.6 5.3 1.0 C A:ARG132 4.7 4.2 1.0 HB3 A:PRO133 4.8 6.2 1.0 H A:ARG132 4.8 3.8 1.0 O A:HOH428 4.9 9.8 1.0

A.P.Maillard, S.Kunnemann, C.Groe, A.Volbeda, G.Schleuder, I.Petit-Hartlein, E.De Rosny, D.H.Nies, J.Coves. Response of Cnrx From Cupriavidus Metallidurans CH34 to Nickel Binding. Metallomics 2015.
ISSN: ESSN 1756-591X
PubMed: 25628016
DOI: 10.1039/C4MT00293H