Chlorine in PDB 3pbj: Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein

The structure of Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein, PDB code: 3pbj was solved by M.L.Zastrow, A.F.A.Peacock, J.A.Stuckey, V.L.Pecoraro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.98 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	25.877, 38.649, 75.659, 90.00, 95.06, 90.00
R / Rfree (%)	20.5 / 26.4

The structure of Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein also contains other interesting chemical elements:

Mercury	(Hg)	2 atoms
Zinc	(Zn)	7 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein (pdb code 3pbj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein, PDB code: 3pbj:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl34 b:41.8 occ:1.00 ZN A:ZN31 2.2 41.8 1.0 NE2 A:HIS23 3.1 41.9 1.0 NE2 C:HIS23 3.2 49.4 1.0 CD2 A:HIS23 3.5 41.6 1.0 ND1 B:HIS23 3.6 50.9 1.0 CD2 B:LEU19 3.8 48.8 1.0 CD2 C:HIS23 3.8 49.6 1.0 CD2 A:LEU19 3.8 32.0 1.0 CB A:LEU19 3.8 28.3 1.0 CD1 A:LEU19 3.8 34.8 1.0 CB C:LEU19 3.9 30.6 1.0 CB B:LEU19 3.9 41.7 1.0 CG A:LEU19 4.0 34.8 1.0 CD1 C:LEU19 4.1 33.8 1.0 CD2 C:LEU19 4.2 37.6 1.0 CG B:LEU19 4.3 45.8 1.0 CG C:LEU19 4.3 34.9 1.0 CE1 B:HIS23 4.3 50.2 1.0 CE1 C:HIS23 4.3 50.3 1.0 CE1 A:HIS23 4.3 42.3 1.0 CD1 B:LEU19 4.4 44.9 1.0 CG B:HIS23 4.5 50.9 1.0 O B:LEU19 4.6 48.5 1.0 O C:LEU19 4.7 34.6 1.0 C B:LEU19 4.7 46.9 1.0 CB B:HIS23 4.8 49.1 1.0 CG A:HIS23 4.8 39.8 1.0 CA A:LEU19 4.8 27.8 1.0 CA B:LEU19 4.8 43.4 1.0 O A:LEU19 4.9 33.2 1.0 CA C:LEU19 4.9 31.4 1.0 C A:LEU19 5.0 32.1 1.0 C C:LEU19 5.0 36.3 1.0

Chlorine binding site 2 out of 3 in the Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl32 b:73.0 occ:1.00 ZN E:ZN31 3.2 37.5 1.0 O F:HOH37 4.1 40.8 1.0 OE1 E:GLU1 4.3 40.5 1.0 OE2 E:GLU1 4.4 45.4 1.0 OE1 F:GLU6 4.5 43.5 1.0 OE2 F:GLU6 4.7 36.6 1.0 CD E:GLU1 4.7 53.5 1.0 CD F:GLU6 4.9 45.1 1.0 O E:HOH43 5.0 43.8 1.0

Chlorine binding site 3 out of 3 in the Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl33 b:78.7 occ:1.00 NA B:NA32 2.5 80.8 1.0 CB E:HIS28 3.7 95.9 1.0 CA E:HIS28 4.1 94.3 1.0 O E:HOH34 4.2 58.7 1.0 CD2 B:HIS23 4.8 52.7 1.0 CE A:LYS22 4.9 58.8 1.0 N E:HIS28 5.0 90.8 1.0

M.L.Zastrow, A.F.Peacock, J.A.Stuckey, V.L.Pecoraro. Hydrolytic Catalysis and Structural Stabilization in A Designed Metalloprotein. Nat Chem V. 4 118 2012.
ISSN: ESSN 1755-4349
PubMed: 22270627
DOI: 10.1038/NCHEM.1201