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

Protein crystallography data

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

Other elements in 3pbj:

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

Chlorine Binding Sites:

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 3pbj

Go back to Chlorine Binding Sites List in 3pbj
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 3pbj

Go back to Chlorine Binding Sites List in 3pbj
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 3pbj

Go back to Chlorine Binding Sites List in 3pbj
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

Reference:

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
Page generated: Sat Dec 12 10:02:00 2020

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