Chlorine in PDB 1g5f: Structure of Linb Complexed with 1,2-Dichloroethane

The structure of Structure of Linb Complexed with 1,2-Dichloroethane, PDB code: 1g5f 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)	15.54 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	50.860, 71.890, 73.290, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 19.8

The structure of Structure of Linb Complexed with 1,2-Dichloroethane also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine atom in the Structure of Linb Complexed with 1,2-Dichloroethane (pdb code 1g5f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Structure of Linb Complexed with 1,2-Dichloroethane, PDB code: 1g5f:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Structure of Linb Complexed with 1,2-Dichloroethane


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Linb Complexed with 1,2-Dichloroethane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:16.5 occ:1.00 O A:HOH866 3.0 20.1 1.0 NE1 A:TRP109 3.2 7.0 1.0 O A:HOH757 3.3 32.2 1.0 N A:PRO208 3.4 6.5 1.0 ND2 A:ASN38 3.5 4.5 1.0 CA A:PRO208 3.5 6.7 1.0 CZ A:PHE169 3.6 9.5 1.0 CD1 A:TRP109 3.7 8.5 1.0 CD A:PRO208 3.7 5.3 1.0 C A:TRP207 3.7 7.0 1.0 CB A:TRP207 3.9 5.2 1.0 CE2 A:PHE169 3.9 9.6 1.0 CB A:PRO208 3.9 7.1 1.0 CD1 A:ILE211 3.9 8.7 1.0 O A:TRP207 4.0 6.0 1.0 CB A:ASN38 4.0 6.3 1.0 CG1 A:ILE211 4.2 9.5 1.0 CE2 A:PHE151 4.3 8.8 1.0 CG A:ASN38 4.3 7.2 1.0 CA A:TRP207 4.5 6.4 1.0 CG A:PRO208 4.5 6.0 1.0 CE2 A:TRP109 4.5 7.0 1.0 CL2 A:DCE601 4.5 34.2 0.5 CE1 A:PHE169 4.6 10.2 1.0 CL1 A:DCE601 4.7 44.6 0.5 OD2 A:ASP108 4.7 10.7 1.0 OD1 A:ASP108 4.9 12.9 1.0 C A:PRO208 4.9 8.5 1.0 CG A:TRP207 5.0 6.5 1.0

Chlorine binding site 2 out of 5 in the Structure of Linb Complexed with 1,2-Dichloroethane


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Linb Complexed with 1,2-Dichloroethane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:37.3 occ:0.50 CL1 A:DCE601 0.0 37.3 0.5 CL2 A:DCE601 0.6 44.5 0.5 C2 A:DCE601 1.4 44.2 0.5 C1 A:DCE601 1.8 35.7 0.5 O A:HOH871 2.3 29.2 1.0 C1 A:DCE601 2.4 44.4 0.5 C2 A:DCE601 2.7 35.2 0.5 CL1 A:DCE601 3.0 44.6 0.5 CL2 A:DCE601 4.0 34.2 0.5 ND1 A:HIS272 4.1 8.0 1.0 CB A:LEU248 4.1 11.4 1.0 CB A:ALA247 4.2 10.8 1.0 CD1 A:LEU177 4.2 13.3 1.0 CG A:HIS272 4.2 9.8 1.0 N A:LEU248 4.2 9.8 1.0 CG A:PRO144 4.3 14.7 1.0 CA A:LEU248 4.5 10.0 1.0 CB A:HIS272 4.5 8.7 1.0 CE1 A:HIS272 4.5 8.4 1.0 CZ A:PHE143 4.5 11.7 1.0 CD A:PRO144 4.7 14.0 1.0 CD1 A:LEU248 4.7 13.5 1.0 CD2 A:HIS272 4.7 10.2 1.0 OD2 A:ASP147 4.8 22.9 1.0 CE1 A:PHE143 4.8 11.8 1.0 OE1 A:GLU132 4.8 10.7 1.0 C A:ALA247 4.8 10.9 1.0 CG A:LEU248 4.9 12.5 1.0 NE2 A:HIS272 4.9 9.7 1.0

Chlorine binding site 3 out of 5 in the Structure of Linb Complexed with 1,2-Dichloroethane


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Linb Complexed with 1,2-Dichloroethane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:44.6 occ:0.50 CL1 A:DCE601 0.0 44.6 0.5 C1 A:DCE601 1.7 35.7 0.5 C1 A:DCE601 1.8 44.4 0.5 CL2 A:DCE601 2.3 34.2 0.5 C2 A:DCE601 2.4 35.2 0.5 C2 A:DCE601 2.7 44.2 0.5 O A:HOH757 2.9 32.2 1.0 CL1 A:DCE601 3.0 37.3 0.5 CL2 A:DCE601 3.4 44.5 0.5 O A:HOH866 3.4 20.1 1.0 OD1 A:ASP108 3.8 12.9 1.0 CE2 A:PHE151 4.1 8.8 1.0 CZ A:PHE151 4.2 9.6 1.0 CE1 A:HIS272 4.4 8.4 1.0 CD2 A:LEU248 4.4 13.5 1.0 NE2 A:HIS272 4.4 9.7 1.0 CE1 A:PHE143 4.5 11.8 1.0 CZ A:PHE143 4.5 11.7 1.0 CL A:CL504 4.7 16.5 1.0 CD1 A:ILE211 4.7 8.7 1.0 CD1 A:LEU248 4.7 13.5 1.0 ND1 A:HIS272 4.8 8.0 1.0 CD2 A:HIS272 4.9 10.2 1.0 O A:HOH871 4.9 29.2 1.0 CG A:LEU248 5.0 12.5 1.0 CD2 A:PHE151 5.0 10.2 1.0

Chlorine binding site 4 out of 5 in the Structure of Linb Complexed with 1,2-Dichloroethane


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Linb Complexed with 1,2-Dichloroethane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:34.2 occ:0.50 CL2 A:DCE601 0.0 34.2 0.5 C2 A:DCE601 1.8 35.2 0.5 C1 A:DCE601 1.8 44.4 0.5 O A:HOH866 2.1 20.1 1.0 CL1 A:DCE601 2.3 44.6 0.5 C1 A:DCE601 2.7 35.7 0.5 NE2 A:HIS272 3.2 9.7 1.0 C2 A:DCE601 3.3 44.2 0.5 OD1 A:ASP108 3.5 12.9 1.0 CD2 A:HIS272 3.5 10.2 1.0 O A:HOH757 3.9 32.2 1.0 CE1 A:HIS272 3.9 8.4 1.0 CZ A:PHE169 4.0 9.5 1.0 CL1 A:DCE601 4.0 37.3 0.5 CE1 A:PHE169 4.1 10.2 1.0 CL2 A:DCE601 4.1 44.5 0.5 O A:ASN38 4.2 9.1 1.0 CG A:HIS272 4.2 9.8 1.0 CG A:ASP108 4.3 11.4 1.0 CZ A:PHE151 4.4 9.6 1.0 ND1 A:HIS272 4.4 8.0 1.0 O A:HOH644 4.4 9.1 1.0 CL A:CL504 4.5 16.5 1.0 CZ A:PHE273 4.5 7.7 1.0 OD2 A:ASP108 4.6 10.7 1.0 CE2 A:PHE151 4.7 8.8 1.0 CD1 A:LEU177 4.9 13.3 1.0

Chlorine binding site 5 out of 5 in the Structure of Linb Complexed with 1,2-Dichloroethane


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Linb Complexed with 1,2-Dichloroethane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:44.5 occ:0.50 CL2 A:DCE601 0.0 44.5 0.5 CL1 A:DCE601 0.6 37.3 0.5 C2 A:DCE601 1.8 44.2 0.5 C1 A:DCE601 2.2 35.7 0.5 O A:HOH871 2.3 29.2 1.0 C1 A:DCE601 2.7 44.4 0.5 C2 A:DCE601 2.9 35.2 0.5 CL1 A:DCE601 3.4 44.6 0.5 ND1 A:HIS272 3.6 8.0 1.0 CB A:ALA247 3.7 10.8 1.0 CG A:HIS272 3.8 9.8 1.0 N A:LEU248 3.9 9.8 1.0 CB A:LEU248 4.0 11.4 1.0 CD1 A:LEU177 4.0 13.3 1.0 CB A:HIS272 4.0 8.7 1.0 CL2 A:DCE601 4.1 34.2 0.5 CE1 A:HIS272 4.2 8.4 1.0 OE1 A:GLU132 4.3 10.7 1.0 CG A:PRO144 4.3 14.7 1.0 CA A:LEU248 4.3 10.0 1.0 CD2 A:HIS272 4.4 10.2 1.0 C A:ALA247 4.5 10.9 1.0 NE2 A:HIS272 4.7 9.7 1.0 CA A:ALA247 4.7 10.8 1.0 OD2 A:ASP147 4.9 22.9 1.0 CG A:LEU248 4.9 12.5 1.0 CD A:PRO144 4.9 14.0 1.0 CD1 A:LEU248 4.9 13.5 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