Chlorine in PDB 3b01: Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8

All present enzymatic activity of Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8:
3.2.1.39;

The structure of Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8, PDB code: 3b01 was solved by W.Y.Jeng, N.C.Wang, A.H.J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.50 / 1.87
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	120.305, 120.305, 107.154, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 18.8

The structure of Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8 also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8 (pdb code 3b01). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8, PDB code: 3b01:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:29.6 occ:1.00 ND1 B:HIS141 3.0 37.4 1.0 O B:PRO233 3.0 37.6 1.0 N B:GLY110 3.1 26.2 1.0 N B:HIS141 3.4 26.3 1.0 N B:GLY140 3.5 26.6 1.0 CA B:PRO233 3.7 36.4 1.0 CB B:PRO233 3.8 36.0 1.0 CG B:HIS141 3.8 32.8 1.0 C B:PRO233 3.8 36.4 1.0 CB B:HIS141 3.8 28.5 1.0 C B:LEU139 3.8 26.9 1.0 CA B:LYS109 3.9 27.0 1.0 CB B:LEU139 4.0 26.4 1.0 CE1 B:HIS141 4.0 38.7 1.0 CA B:GLY110 4.0 26.8 1.0 C B:LYS109 4.0 26.9 1.0 CD B:LYS109 4.1 34.1 1.0 CA B:LEU139 4.1 26.4 1.0 O B:GLY108 4.1 25.9 1.0 CA B:HIS141 4.2 27.1 1.0 CA B:GLY140 4.2 26.4 1.0 C B:GLY140 4.2 26.7 1.0 NZ B:LYS109 4.4 38.9 1.0 N B:ILE111 4.4 25.5 1.0 O B:ILE111 4.5 24.7 1.0 O B:LEU139 4.6 27.0 1.0 C B:GLY110 4.6 26.7 1.0 CE B:LYS109 4.8 36.5 1.0 N B:LYS109 4.8 26.3 1.0 C B:GLY108 4.9 26.3 1.0 CG B:LYS109 4.9 29.5 1.0 CB B:LYS109 4.9 27.2 1.0 CD2 B:HIS141 5.0 36.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:30.1 occ:1.00 O C:PRO233 2.8 35.7 1.0 ND1 C:HIS141 3.0 37.1 1.0 N C:GLY110 3.2 24.9 1.0 N C:HIS141 3.3 23.4 1.0 N C:GLY140 3.4 23.7 1.0 CA C:PRO233 3.6 34.2 1.0 C C:PRO233 3.6 34.5 1.0 CB C:PRO233 3.6 33.9 1.0 CB C:HIS141 3.8 26.0 1.0 C C:LEU139 3.8 23.6 1.0 CG C:HIS141 3.8 32.0 1.0 CD C:LYS109 3.9 33.5 1.0 CB C:LEU139 3.9 23.9 1.0 CA C:LYS109 4.0 26.0 1.0 CA C:GLY110 4.0 24.8 1.0 C C:LYS109 4.1 25.5 1.0 CE1 C:HIS141 4.1 38.6 1.0 CA C:LEU139 4.1 23.3 1.0 CA C:GLY140 4.1 23.2 1.0 CA C:HIS141 4.2 25.2 1.0 C C:GLY140 4.2 23.6 1.0 O C:GLY108 4.3 24.4 1.0 NZ C:LYS109 4.4 41.4 1.0 O C:LEU139 4.4 24.1 1.0 O C:ILE111 4.4 22.6 1.0 N C:ILE111 4.5 22.8 1.0 C C:GLY110 4.6 25.0 1.0 CE C:LYS109 4.7 37.2 1.0 CG C:LYS109 4.8 29.7 1.0 CB C:LYS109 4.9 26.4 1.0 N C:GLY234 4.9 33.2 1.0 N C:LYS109 4.9 25.1 1.0 C C:GLY108 5.0 24.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:35.7 occ:1.00 O D:PRO233 2.8 28.5 1.0 ND1 D:HIS141 3.1 28.4 0.5 N D:GLY110 3.2 20.7 1.0 N D:HIS141 3.3 22.1 1.0 N D:GLY140 3.5 21.5 1.0 C D:PRO233 3.6 27.1 1.0 CB D:HIS141 3.6 23.4 0.5 CA D:PRO233 3.6 27.0 1.0 CB D:HIS141 3.7 23.4 0.5 CB D:PRO233 3.8 26.6 1.0 CG D:HIS141 3.8 25.7 0.5 CD D:LYS109 3.9 34.6 1.0 C D:LEU139 3.9 20.7 1.0 CB D:LEU139 3.9 20.4 1.0 CA D:LYS109 4.0 21.6 1.0 C D:LYS109 4.1 21.2 1.0 CA D:HIS141 4.1 22.5 0.5 CA D:GLY110 4.1 19.7 1.0 CA D:HIS141 4.1 22.6 0.5 C D:GLY140 4.2 21.9 1.0 CA D:LEU139 4.2 19.9 1.0 CA D:GLY140 4.2 21.7 1.0 CE1 D:HIS141 4.2 28.0 0.5 O D:GLY108 4.2 21.0 1.0 NZ D:LYS109 4.4 43.2 1.0 O D:LEU139 4.5 21.1 1.0 N D:ILE111 4.5 19.1 1.0 O D:ILE111 4.6 19.0 1.0 CE D:LYS109 4.6 39.2 1.0 C D:GLY110 4.7 20.0 1.0 O D:HOH373 4.7 59.6 1.0 CG D:LYS109 4.8 28.5 1.0 N D:LYS109 4.9 20.9 1.0 CB D:LYS109 4.9 23.4 1.0 N D:GLY234 4.9 26.4 1.0 C D:GLY108 4.9 20.5 1.0

W.Y.Jeng, N.C.Wang, C.T.Lin, L.F.Shyur, A.H.Wang. Crystal Structures of the Laminarinase Catalytic Domain From Thermotoga Maritima MSB8 in Complex with Inhibitors: Essential Residues For Beta-1,3 and Beta-1,4 Glucan Selection. J.Biol.Chem. V. 286 45030 2011.
ISSN: ISSN 0021-9258
PubMed: 22065588
DOI: 10.1074/JBC.M111.271213