Calcium in PDB 1g42: Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane

The structure of Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane, PDB code: 1g42 was solved by A.J.Oakley, Z.Prokop, M.Bohac, J.Kmunicek, T.Jedlicka, M.Monincova, I.Kuta-Smatanova, Y.Nagata, J.Damborsky, M.C.J.Wilce, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.78 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	50.800, 72.000, 73.300, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 19.3

The structure of Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane also contains other interesting chemical elements:

Chlorine

(Cl)

7 atoms

The binding sites of Calcium atom in the Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane (pdb code 1g42). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane, PDB code: 1g42:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:9.5 occ:0.50 O A:HOH1082 2.5 8.7 1.0 O A:HOH764 2.5 6.9 1.0 CL1 A:CP2703 2.6 29.7 1.0 CL5 A:CP2703 2.6 26.5 1.0 C2 A:CP2703 3.8 30.4 1.0 C3 A:CP2703 3.8 28.1 1.0 OD1 A:ASP30 4.2 8.2 1.0 O A:HOH808 4.3 13.9 1.0 OD1 A:ASP100 4.4 8.4 1.0 O A:HOH898 4.5 26.2 1.0 OD2 A:ASP30 4.5 8.5 1.0 CG A:ASP30 4.8 7.9 1.0 CG A:ARG101 5.0 9.0 1.0

Calcium binding site 2 out of 3 in the Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:8.0 occ:1.00 O A:HOH710 2.4 9.5 1.0 O A:PRO175 2.4 8.1 1.0 O A:ILE178 2.4 9.0 1.0 C A:PRO175 3.5 8.7 1.0 C A:ILE178 3.6 9.4 1.0 N A:ILE178 4.3 9.1 1.0 N A:GLY176 4.3 8.5 1.0 CA A:GLY176 4.3 8.8 1.0 CA A:PRO175 4.4 8.7 1.0 CA A:ILE178 4.4 8.8 1.0 C A:GLY176 4.4 9.3 1.0 CB A:ILE178 4.6 8.5 1.0 O A:GLY176 4.6 9.8 1.0 O A:ARG180 4.6 11.2 1.0 N A:LEU179 4.6 9.9 1.0 C A:LEU179 4.6 11.0 1.0 O A:LEU179 4.7 11.6 1.0 CA A:LEU179 4.7 11.0 1.0 CB A:PRO175 4.8 9.1 1.0 N A:LEU177 5.0 8.8 1.0

Calcium binding site 3 out of 3 in the Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of 1,3,4,6-Tetrachloro-1,4-Cyclohexadiene Hydrolase (Linb) From Sphingomonas Paucimobilis Complexed with 1,2-Dichloropropane within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:16.8 occ:1.00 O A:HOH723 2.1 8.8 1.0 OD1 A:ASP149 2.2 16.7 1.0 O A:HOH987 2.2 37.1 1.0 OE1 A:GLN152 2.4 10.1 1.0 CG A:ASP149 3.3 15.8 1.0 CD A:GLN152 3.5 9.5 1.0 O A:HOH1004 3.8 42.0 1.0 NE2 A:GLN152 4.0 8.8 1.0 OD2 A:ASP149 4.1 16.5 1.0 CB A:ASP149 4.3 14.7 1.0 CA A:ASP149 4.4 13.6 1.0 O A:HOH781 4.5 15.9 1.0 CG A:GLN152 4.8 9.2 1.0 N A:ASP149 4.9 13.8 1.0

A.J.Oakley, Z.Prokop, M.Bohac, J.Kmunicek, T.Jedlicka, M.Monincova, I.Kuta-Smatanova, Y.Nagata, J.Damborsky, M.C.Wilce. Exploring the Structure and Activity of Haloalkane Dehalogenase From Sphingomonas Paucimobilis UT26: Evidence For Product- and Water-Mediated Inhibition. Biochemistry V. 41 4847 2002.
ISSN: ISSN 0006-2960
PubMed: 11939779
DOI: 10.1021/BI015734I