Chlorine 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:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 7 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 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 Chlorine with other atoms in the Cl 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:Cl604 b:18.9 occ:1.00 O A:HOH806 3.0 16.1 1.0 O A:HOH805 3.1 20.0 1.0 NE1 A:TRP109 3.3 6.7 1.0 N A:PRO208 3.5 7.4 1.0 CA A:PRO208 3.5 7.5 1.0 CZ A:PHE169 3.6 8.0 1.0 ND2 A:ASN38 3.6 6.9 1.0 C A:TRP207 3.7 7.2 1.0 CD A:PRO208 3.8 7.4 1.0 CD1 A:ILE211 3.8 9.6 1.0 CD1 A:TRP109 3.8 7.2 1.0 CB A:PRO208 3.9 7.4 1.0 CE2 A:PHE169 3.9 8.0 1.0 CB A:TRP207 4.0 6.8 1.0 O A:TRP207 4.0 7.2 1.0 CB A:ASN38 4.1 7.1 1.0 CG1 A:ILE211 4.1 9.3 1.0 CE2 A:PHE151 4.2 8.5 1.0 CG A:ASN38 4.4 7.5 1.0 CG A:PRO208 4.5 7.6 1.0 CA A:TRP207 4.5 7.0 1.0 CE2 A:TRP109 4.6 7.0 1.0 CE1 A:PHE169 4.7 8.0 1.0 OD2 A:ASP108 4.7 7.7 1.0 OD1 A:ASP108 4.8 8.0 1.0 C A:PRO208 4.9 7.8 1.0 C2 A:CP2702 4.9 22.1 0.5

Chlorine binding site 2 out of 7 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 Chlorine with other atoms in the Cl 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:Cl701 b:34.0 occ:0.50 CL1 A:CP2701 0.0 34.0 0.5 CL1 A:CP2702 0.2 27.6 0.5 C2 A:CP2702 1.7 22.1 0.5 C2 A:CP2701 1.8 23.4 0.5 C3 A:CP2702 2.6 22.1 0.5 C3 A:CP2701 2.7 26.6 0.5 C4 A:CP2702 3.2 18.4 0.5 CL5 A:CP2701 3.4 21.8 0.5 CD1 A:LEU177 3.4 9.2 1.0 O A:HOH806 3.6 16.1 1.0 CD2 A:HIS272 3.6 7.6 1.0 CG1 A:VAL173 3.7 8.8 1.0 CZ A:PHE151 3.9 8.9 1.0 NE2 A:HIS272 4.0 7.7 1.0 CG A:HIS272 4.0 7.3 1.0 CZ A:PHE169 4.0 8.0 1.0 C4 A:CP2701 4.1 21.9 0.5 CE1 A:PHE169 4.1 8.0 1.0 CZ A:PHE273 4.1 6.7 1.0 CL5 A:CP2702 4.2 17.1 0.5 CE1 A:PHE273 4.2 7.1 1.0 CE1 A:HIS272 4.5 7.3 1.0 ND1 A:HIS272 4.6 7.3 1.0 CB A:HIS272 4.6 7.7 1.0 CE1 A:PHE151 4.7 8.8 1.0 CE2 A:PHE151 4.7 8.5 1.0 CG A:LEU177 4.9 9.3 1.0 O A:ASN38 4.9 7.8 1.0

Chlorine binding site 3 out of 7 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 Chlorine with other atoms in the Cl 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:Cl701 b:21.8 occ:0.50 CL5 A:CP2701 0.0 21.8 0.5 C4 A:CP2702 0.6 18.4 0.5 C3 A:CP2701 1.8 26.6 0.5 C3 A:CP2702 2.0 22.1 0.5 C2 A:CP2701 2.7 23.4 0.5 C4 A:CP2701 2.7 21.9 0.5 C2 A:CP2702 3.0 22.1 0.5 CL5 A:CP2702 3.2 17.1 0.5 CL1 A:CP2701 3.4 34.0 0.5 CL1 A:CP2702 3.5 27.6 0.5 ND1 A:HIS272 3.7 7.3 1.0 CG A:HIS272 3.8 7.3 1.0 CD1 A:LEU177 3.9 9.2 1.0 CB A:ALA247 3.9 10.2 1.0 CB A:HIS272 4.0 7.7 1.0 CB A:LEU248 4.2 10.3 1.0 N A:LEU248 4.2 9.8 1.0 CG A:PRO144 4.3 15.0 1.0 CE1 A:HIS272 4.3 7.3 1.0 CD2 A:HIS272 4.5 7.6 1.0 CA A:LEU248 4.6 9.7 1.0 OE1 A:GLU132 4.6 7.0 1.0 C A:ALA247 4.7 10.3 1.0 NE2 A:HIS272 4.7 7.7 1.0 OD2 A:ASP147 4.8 15.7 0.5 CA A:ALA247 4.9 9.9 1.0 CD A:PRO144 5.0 14.5 1.0

Chlorine binding site 4 out of 7 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl702 b:27.6 occ:0.50 CL1 A:CP2702 0.0 27.6 0.5 CL1 A:CP2701 0.2 34.0 0.5 C2 A:CP2702 1.8 22.1 0.5 C2 A:CP2701 1.8 23.4 0.5 C3 A:CP2702 2.7 22.1 0.5 C3 A:CP2701 2.8 26.6 0.5 C4 A:CP2702 3.3 18.4 0.5 O A:HOH806 3.4 16.1 1.0 CL5 A:CP2701 3.5 21.8 0.5 CD1 A:LEU177 3.5 9.2 1.0 CD2 A:HIS272 3.6 7.6 1.0 CG1 A:VAL173 3.7 8.8 1.0 CE1 A:PHE169 3.9 8.0 1.0 CZ A:PHE169 3.9 8.0 1.0 NE2 A:HIS272 4.0 7.7 1.0 CZ A:PHE151 4.0 8.9 1.0 CZ A:PHE273 4.0 6.7 1.0 CG A:HIS272 4.1 7.3 1.0 CE1 A:PHE273 4.1 7.1 1.0 C4 A:CP2701 4.2 21.9 0.5 CL5 A:CP2702 4.3 17.1 0.5 CE1 A:HIS272 4.5 7.3 1.0 ND1 A:HIS272 4.6 7.3 1.0 CB A:HIS272 4.7 7.7 1.0 CE2 A:PHE151 4.7 8.5 1.0 CE1 A:PHE151 4.8 8.8 1.0 O A:ASN38 4.8 7.8 1.0 CG A:LEU177 5.0 9.3 1.0 OD1 A:ASP108 5.0 8.0 1.0

Chlorine binding site 5 out of 7 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 Chlorine with other atoms in the Cl binding site number 5 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:Cl702 b:17.1 occ:0.50 CL5 A:CP2702 0.0 17.1 0.5 C4 A:CP2701 0.6 21.9 0.5 C3 A:CP2702 1.8 22.1 0.5 C3 A:CP2701 1.9 26.6 0.5 C2 A:CP2701 2.6 23.4 0.5 C2 A:CP2702 2.7 22.1 0.5 C4 A:CP2702 2.7 18.4 0.5 O A:HOH805 3.2 20.0 1.0 CL5 A:CP2701 3.2 21.8 0.5 CD1 A:LEU248 3.8 10.7 1.0 CD2 A:LEU248 3.8 10.6 1.0 CE1 A:PHE143 3.9 11.4 1.0 CZ A:PHE143 4.1 11.2 1.0 CG A:LEU248 4.2 10.2 1.0 CL1 A:CP2701 4.2 34.0 0.5 CL1 A:CP2702 4.3 27.6 0.5 CB A:LEU248 4.3 10.3 1.0 CD1 A:ILE211 4.3 9.6 1.0 OD1 A:ASP108 4.3 8.0 1.0 O A:HOH806 4.6 16.1 1.0 CE2 A:PHE151 4.6 8.5 1.0 CE1 A:HIS272 4.8 7.3 1.0 CZ A:PHE151 4.9 8.9 1.0 CD1 A:PHE143 4.9 11.5 1.0

Chlorine binding site 6 out of 7 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 Chlorine with other atoms in the Cl binding site number 6 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:Cl703 b:29.7 occ:1.00 CL1 A:CP2703 0.0 29.7 1.0 C2 A:CP2703 1.8 30.4 1.0 CA A:CA601 2.6 9.5 0.5 C3 A:CP2703 2.7 28.1 1.0 O A:HOH898 2.7 26.2 1.0 CL5 A:CP2703 2.9 26.5 1.0 O A:HOH1082 3.2 8.7 1.0 O A:HOH808 3.2 13.9 1.0 O A:HOH764 3.6 6.9 1.0 O A:HOH942 4.0 26.8 1.0 C4 A:CP2703 4.0 14.2 1.0 OD1 A:ASP30 4.9 8.2 1.0

Chlorine binding site 7 out of 7 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 Chlorine with other atoms in the Cl binding site number 7 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:Cl703 b:26.5 occ:1.00 CL5 A:CP2703 0.0 26.5 1.0 C3 A:CP2703 1.8 28.1 1.0 OD1 A:ASP30 2.6 8.2 1.0 CA A:CA601 2.6 9.5 0.5 C2 A:CP2703 2.7 30.4 1.0 C4 A:CP2703 2.7 14.2 1.0 CL1 A:CP2703 2.9 29.7 1.0 O A:HOH764 3.0 6.9 1.0 CG A:ASP30 3.2 7.9 1.0 OD2 A:ASP30 3.3 8.5 1.0 O A:HOH1099 3.6 34.7 1.0 CB A:ASP30 4.6 8.2 1.0 N A:ASP30 4.6 9.4 1.0 O A:HOH1082 4.6 8.7 1.0 O A:HOH808 4.7 13.9 1.0 CA A:ASP30 4.8 8.6 1.0 O A:HOH761 4.8 10.6 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