Chlorine in PDB 3r33: Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation

All present enzymatic activity of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation:
1.5.1.3;

The structure of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation, PDB code: 3r33 was solved by E.J.Collins, A.L.Lee, M.J.Carroll, R.V.Mauldin, A.V.Gromova, S.F.Singleton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.32 / 2.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.130, 45.110, 97.720, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 24.5

The structure of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation also contains other interesting chemical elements:

Calcium

(Ca)

17 atoms

The binding sites of Chlorine atom in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation (pdb code 3r33). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation, PDB code: 3r33:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl162 b:26.2 occ:1.00 CA A:CA168 2.3 6.2 1.0 O A:HOH181 2.8 8.8 1.0 O A:ASP116 3.1 6.1 1.0 N A:SER150 3.3 8.1 1.0 CL A:CL177 3.3 27.3 1.0 CA A:HIS149 3.5 7.3 1.0 OG A:SER150 3.7 11.3 1.0 CB A:HIS149 3.8 7.0 1.0 C A:HIS149 3.9 10.7 1.0 ND1 A:HIS149 3.9 9.7 1.0 CB A:ASP116 3.9 4.7 1.0 C A:ASP116 4.2 7.3 1.0 O A:SER148 4.3 15.7 1.0 CG A:HIS149 4.3 8.9 1.0 CB A:SER150 4.4 8.2 1.0 CA A:SER150 4.4 7.3 1.0 CA A:ASP116 4.6 4.5 1.0 N A:HIS149 4.7 7.5 1.0 O A:SER150 4.8 8.1 1.0 C A:SER148 4.9 12.5 1.0

Chlorine binding site 2 out of 3 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl176 b:55.1 occ:1.00 NH2 A:ARG57 3.3 16.0 1.0 O A:HOH248 3.3 6.3 1.0 CE A:LYS32 3.3 45.6 1.0 CD A:PRO55 3.7 11.2 1.0 NZ A:LYS32 3.7 58.8 1.0 CG A:PRO55 4.1 16.5 1.0 CZ A:ARG57 4.5 23.7 1.0 CD A:LYS32 4.7 26.7 1.0 NH1 A:ARG57 4.8 15.7 1.0 CD2 A:LEU54 4.9 16.3 1.0 N A:PRO55 4.9 8.6 1.0 CG A:LYS32 5.0 15.4 1.0

Chlorine binding site 3 out of 3 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl177 b:27.3 occ:1.00 CA A:CA168 2.4 6.2 1.0 O A:ASP116 2.8 6.1 1.0 O A:HOH307 2.8 15.9 1.0 CL A:CL162 3.3 26.2 1.0 C A:ASP116 3.4 7.3 1.0 CB A:ASP116 3.7 4.7 1.0 CA A:ASP116 4.1 4.5 1.0 N A:ALA117 4.2 5.4 1.0 OE2 A:GLU118 4.4 22.2 1.0 CA A:CA160 4.5 44.4 1.0 CA A:ALA117 4.6 5.0 1.0 ND1 A:HIS149 4.9 9.7 1.0 CG A:ASP116 5.0 6.5 1.0

M.J.Carroll, R.V.Mauldin, A.V.Gromova, S.F.Singleton, E.J.Collins, A.L.Lee. Evidence For Dynamics in Proteins As A Mechanism For Ligand Dissociation. Nat.Chem.Biol. V. 8 246 2012.
ISSN: ISSN 1552-4450
PubMed: 22246400
DOI: 10.1038/NCHEMBIO.769