Chlorine in PDB 4mj3: Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60

All present enzymatic activity of Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60:
3.8.1.5;

The structure of Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60, PDB code: 4mj3 was solved by H.Fung, M.S.Gadd, J.M.Guss, J.M.Matthews, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.72 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	84.220, 79.079, 95.761, 90.00, 92.52, 90.00
R / Rfree (%)	16.5 / 19

The structure of Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60 also contains other interesting chemical elements:

Potassium

(K)

6 atoms

The binding sites of Chlorine atom in the Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60 (pdb code 4mj3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60, PDB code: 4mj3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:14.3 occ:1.00 O A:HOH631 3.0 35.4 1.0 NE1 A:TRP164 3.2 10.8 1.0 NE1 A:TRP124 3.3 9.5 1.0 O A:HOH700 3.3 24.4 1.0 CD1 A:TRP124 3.6 8.3 1.0 CA A:PRO213 3.6 11.7 1.0 CG A:PRO213 3.7 11.2 1.0 CG A:GLU55 3.8 10.8 1.0 N A:PRO213 3.9 11.1 1.0 CB A:PRO213 3.9 11.6 1.0 CB A:GLU55 4.0 10.2 1.0 CD1 A:TRP164 4.1 10.7 1.0 CE2 A:TRP164 4.2 10.0 1.0 CG2 A:VAL216 4.2 11.7 1.0 C A:PHE212 4.2 9.9 1.0 CE1 A:PHE161 4.2 15.8 1.0 CD A:PRO213 4.3 10.8 1.0 O A:PHE212 4.4 10.1 1.0 CZ2 A:TRP164 4.5 9.5 1.0 CB A:PHE212 4.5 9.9 1.0 CE2 A:TRP124 4.6 7.9 1.0 CD A:GLU55 4.7 9.0 1.0 OD1 A:ASP123 4.8 13.1 1.0 OE2 A:GLU55 4.9 9.2 1.0 C A:PRO213 4.9 11.3 1.0 CG A:TRP124 4.9 8.3 1.0 CZ A:PHE161 4.9 14.1 1.0

Chlorine binding site 2 out of 4 in the Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:14.4 occ:1.00 NE1 B:TRP164 3.2 12.2 1.0 NE1 B:TRP124 3.3 8.8 1.0 O B:HOH575 3.3 24.9 1.0 CA B:PRO213 3.6 11.0 1.0 CD1 B:TRP124 3.6 9.3 1.0 CG B:PRO213 3.8 12.5 1.0 CG B:GLU55 3.8 9.2 1.0 N B:PRO213 3.8 10.6 1.0 CB B:PRO213 3.9 11.4 1.0 CB B:GLU55 4.1 9.1 1.0 CD1 B:TRP164 4.1 12.5 1.0 CE1 B:PHE161 4.1 15.4 1.0 CG2 B:VAL216 4.2 14.3 1.0 CE2 B:TRP164 4.2 12.6 1.0 C B:PHE212 4.2 10.9 1.0 CD B:PRO213 4.3 12.0 1.0 O B:PHE212 4.4 11.2 1.0 CB B:PHE212 4.5 10.1 1.0 CZ2 B:TRP164 4.5 12.0 1.0 CE2 B:TRP124 4.6 9.0 1.0 CD B:GLU55 4.7 11.8 1.0 CZ B:PHE161 4.9 15.5 1.0 OD1 B:ASP123 4.9 11.1 1.0 C B:PRO213 4.9 11.9 1.0 OE1 B:GLU55 5.0 10.9 1.0 CG B:TRP124 5.0 8.7 1.0

Chlorine binding site 3 out of 4 in the Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:15.1 occ:1.00 NE1 C:TRP164 3.2 15.6 1.0 NE1 C:TRP124 3.3 12.6 1.0 O C:HOH668 3.5 23.8 1.0 CD1 C:TRP124 3.6 11.6 1.0 CA C:PRO213 3.6 11.9 1.0 CG C:GLU55 3.7 11.2 1.0 CG C:PRO213 3.8 13.2 1.0 N C:PRO213 3.9 13.2 1.0 CB C:PRO213 4.0 12.1 1.0 CB C:GLU55 4.0 10.4 1.0 CD1 C:TRP164 4.1 14.1 1.0 CG2 C:VAL216 4.1 13.4 1.0 C C:PHE212 4.2 11.6 1.0 CE2 C:TRP164 4.2 14.5 1.0 CE1 C:PHE161 4.3 21.3 1.0 CD C:PRO213 4.3 12.3 1.0 O C:PHE212 4.3 11.8 1.0 CB C:PHE212 4.4 12.6 1.0 CZ2 C:TRP164 4.5 13.0 1.0 CE2 C:TRP124 4.6 10.9 1.0 CD C:GLU55 4.7 12.6 1.0 OD1 C:ASP123 4.8 14.0 1.0 OE2 C:GLU55 4.9 11.6 1.0 C C:PRO213 4.9 13.1 1.0 CG C:TRP124 4.9 10.0 1.0 CZ C:PHE161 5.0 16.9 1.0

Chlorine binding site 4 out of 4 in the Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Haloalkane Dehalogenase Dmra From Mycobacterium Rhodesiae JS60 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl401 b:15.4 occ:1.00 NE1 D:TRP164 3.2 14.1 1.0 NE1 D:TRP124 3.3 11.5 1.0 CD1 D:TRP124 3.6 9.5 1.0 CA D:PRO213 3.6 13.3 1.0 CG D:PRO213 3.8 14.5 1.0 CG D:GLU55 3.9 12.5 1.0 N D:PRO213 3.9 12.2 1.0 CB D:PRO213 4.0 14.3 1.0 CD1 D:TRP164 4.1 14.4 1.0 CG2 D:VAL216 4.1 13.6 1.0 CB D:GLU55 4.1 12.6 1.0 CE1 D:PHE161 4.1 17.5 1.0 CE2 D:TRP164 4.2 13.1 1.0 C D:PHE212 4.2 12.1 1.0 CD D:PRO213 4.3 13.9 1.0 O D:PHE212 4.4 11.2 1.0 CZ2 D:TRP164 4.5 12.9 1.0 CB D:PHE212 4.5 11.3 1.0 CE2 D:TRP124 4.6 10.1 1.0 CD D:GLU55 4.8 13.8 1.0 CZ D:PHE161 4.8 19.9 1.0 OD1 D:ASP123 4.9 13.9 1.0 C D:PRO213 4.9 14.7 1.0 OE2 D:GLU55 5.0 14.2 1.0 CG D:TRP124 5.0 9.2 1.0

H.K.H.Fung, M.S.Gadd, T.A.Drury, S.Cheung, J.M.Guss, N.V.Coleman, J.M.Matthews. Haloalkane Dehalogenases From Mycobacterium Rhodesiae JS60 To Be Published.