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

The structure of High-Resolution Structure of the Ni-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs, PDB code: 4wwb 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)	30.00 / 1.11
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	32.401, 32.401, 195.331, 90.00, 90.00, 90.00
R / Rfree (%)	10.8 / 12.4

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

Nickel	(Ni)	1 atom
Potassium	(K)	1 atom

The binding sites of Chlorine atom in the High-Resolution Structure of the Ni-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs (pdb code 4wwb). 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 Ni-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs, PDB code: 4wwb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the High-Resolution Structure of the Ni-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 Ni-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:11.5 occ:0.51 CL A:CL202 0.0 11.5 0.5 CL A:CL202 1.0 11.4 0.3 HD1 A:HIS46 2.1 2.5 1.0 H A:LEU51 2.3 3.2 1.0 O A:HOH375 2.5 4.8 0.5 O A:HOH341 2.8 9.7 0.4 HA A:PRO50 2.8 3.8 1.0 O A:HOH364 2.9 5.5 0.5 ND1 A:HIS46 3.0 2.7 1.0 HG A:LEU51 3.0 3.8 1.0 N A:LEU51 3.2 3.5 1.0 HB3 A:PRO50 3.4 4.2 1.0 HB3 A:HIS46 3.4 2.3 1.0 HA A:HIS46 3.4 2.4 1.0 O A:HIS46 3.5 3.7 1.0 CA A:PRO50 3.5 3.4 1.0 HB2 A:LEU51 3.6 3.4 1.0 O A:HOH375 3.6 4.5 0.5 HB2 A:PRO50 3.7 3.4 1.0 CB A:PRO50 3.7 4.0 1.0 C A:PRO50 3.8 3.1 1.0 O A:HOH341 3.8 10.7 0.6 CG A:LEU51 3.9 4.2 1.0 CG A:HIS46 3.9 2.4 1.0 CB A:HIS46 3.9 2.4 1.0 CE1 A:HIS46 4.0 2.7 1.0 CA A:HIS46 4.0 2.3 1.0 CB A:LEU51 4.0 3.5 1.0 O A:HOH403 4.0 8.8 1.0 HE1 A:HIS46 4.1 2.6 1.0 CA A:LEU51 4.2 3.1 1.0 C A:HIS46 4.2 2.7 1.0 HH21 A:ARG56 4.2 4.5 0.6 HD11 A:LEU51 4.3 4.7 1.0 O A:HOH390 4.4 32.3 0.5 O A:HOH493 4.5 10.5 1.0 CD1 A:LEU51 4.6 5.1 1.0 HD12 A:LEU51 4.7 5.0 1.0 O A:LEU51 4.7 4.2 1.0 HH22 A:ARG56 4.7 6.3 0.6 HD23 A:LEU51 4.8 4.1 1.0 N A:PRO50 4.8 3.4 1.0 HB2 A:HIS46 4.8 2.4 1.0 NH2 A:ARG56 4.8 6.5 0.6 HA A:LEU51 4.9 3.1 1.0 CD2 A:LEU51 4.9 4.3 1.0 HB3 A:LEU51 4.9 3.2 1.0 C A:LEU51 4.9 3.0 1.0

Chlorine binding site 2 out of 3 in the High-Resolution Structure of the Ni-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 Ni-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:11.4 occ:0.35 CL A:CL202 0.0 11.4 0.3 CL A:CL202 1.0 11.5 0.5 O A:HOH375 1.9 4.8 0.5 O A:HOH364 1.9 5.5 0.5 HD1 A:HIS46 2.7 2.5 1.0 H A:LEU51 2.7 3.2 1.0 O A:HOH375 2.9 4.5 0.5 O A:HOH341 2.9 9.7 0.4 HB2 A:LEU51 3.2 3.4 1.0 HG A:LEU51 3.2 3.8 1.0 HH21 A:ARG56 3.2 4.5 0.6 N A:LEU51 3.5 3.5 1.0 O A:HOH403 3.5 8.8 1.0 ND1 A:HIS46 3.5 2.7 1.0 HA A:PRO50 3.6 3.8 1.0 O A:HOH390 3.8 32.3 0.5 CB A:LEU51 3.8 3.5 1.0 HH22 A:ARG56 3.9 6.3 0.6 CG A:LEU51 3.9 4.2 1.0 NH2 A:ARG56 3.9 6.5 0.6 HB2 A:PRO50 3.9 3.4 1.0 HB3 A:PRO50 3.9 4.2 1.0 HD11 A:LEU51 3.9 4.7 1.0 HB3 A:HIS46 4.1 2.3 1.0 CA A:PRO50 4.2 3.4 1.0 O A:HOH341 4.2 10.7 0.6 CB A:PRO50 4.2 4.0 1.0 CA A:LEU51 4.2 3.1 1.0 HE1 A:HIS46 4.3 2.6 1.0 HD2 A:ARG56 4.3 4.4 0.6 C A:PRO50 4.3 3.1 1.0 CE1 A:HIS46 4.3 2.7 1.0 O A:HIS46 4.3 3.7 1.0 CD1 A:LEU51 4.4 5.1 1.0 HG3 A:ARG56 4.4 4.0 0.4 O A:LEU51 4.4 4.2 1.0 HA A:HIS46 4.4 2.4 1.0 CG A:HIS46 4.5 2.4 1.0 HD12 A:LEU51 4.6 5.0 1.0 HB2 A:ARG56 4.6 3.1 0.6 HG3 A:ARG56 4.6 3.9 0.6 HB3 A:LEU51 4.7 3.2 1.0 CB A:HIS46 4.7 2.4 1.0 C A:LEU51 4.8 3.0 1.0 HB2 A:ARG56 4.8 2.9 0.4 CA A:HIS46 5.0 2.3 1.0

Chlorine binding site 3 out of 3 in the High-Resolution Structure of the Ni-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 Ni-Bound Form of the Y135F Mutant of C. Metallidurans Cnrxs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:5.7 occ:0.37 O A:HOH389 1.2 6.3 0.5 H A:ALA134 2.3 2.3 1.0 O A:GLU130 2.8 3.3 1.0 HB1 A:ALA134 2.9 4.7 1.0 HD2 A:PRO133 2.9 2.9 1.0 HA A:HIS131 3.1 2.7 1.0 O A:HOH317 3.1 15.7 0.5 N A:ALA134 3.1 2.6 1.0 HB2 A:PRO133 3.2 4.0 1.0 HB3 A:ALA134 3.2 4.2 1.0 CB A:ALA134 3.4 4.4 1.0 CD A:PRO133 3.7 2.7 1.0 C A:HIS131 3.8 2.2 1.0 CA A:HIS131 3.8 2.3 1.0 O A:HIS131 3.8 2.5 1.0 CA A:ALA134 3.8 3.3 1.0 C A:GLU130 3.9 2.8 1.0 N A:PRO133 3.9 2.4 1.0 CB A:PRO133 3.9 4.0 1.0 C A:PRO133 4.0 2.6 1.0 HG2 A:PRO133 4.1 3.9 1.0 CA A:PRO133 4.2 2.7 1.0 CG A:PRO133 4.2 3.9 1.0 HA A:ALA134 4.3 3.1 1.0 N A:HIS131 4.3 2.2 1.0 HB2 A:ALA134 4.3 3.9 1.0 HD2 A:HIS131 4.4 4.3 1.0 N A:ARG132 4.4 2.1 1.0 HD3 A:PRO133 4.5 2.6 1.0 H A:PHE135 4.6 2.6 1.0 C A:ARG132 4.7 2.0 1.0 H A:ARG132 4.7 2.1 1.0 HB3 A:PRO133 4.8 3.2 1.0 O A:HOH422 4.8 6.4 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