Chlorine in PDB 2y31: Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr

The structure of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr, PDB code: 2y31 was solved by T.B.K.Le, C.E.M.Stevenson, H.-P.Fiedler, A.Maxwell, D.M.Lawson, M.J.Buttner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.97 / 2.30
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	86.570, 86.570, 349.861, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 24.6

The structure of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr (pdb code 2y31). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr, PDB code: 2y31:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1250 b:40.2 occ:1.00 O A:HOH2106 3.0 21.5 1.0 O A:HOH2120 3.1 17.1 1.0 N A:MET185 3.4 19.6 1.0 O A:HOH2150 3.6 29.2 1.0 CB A:ASP184 3.6 20.4 1.0 CB A:TRP174 3.7 11.5 1.0 CB A:MET185 3.7 20.3 1.0 CA A:MET185 4.1 20.7 1.0 CG A:TRP174 4.2 13.9 1.0 CA A:ASP184 4.2 20.1 1.0 C A:ASP184 4.3 19.7 1.0 CG A:ASP184 4.3 23.5 1.0 OD2 A:ASP184 4.6 28.2 1.0 CD2 A:TRP174 4.7 12.9 1.0 O A:HOH2153 4.7 37.8 1.0 C A:TRP174 4.7 13.1 1.0 O A:HOH2107 4.8 26.6 1.0 CD2 A:LEU175 4.8 18.6 1.0 O A:TRP174 4.8 13.6 1.0 CA A:TRP174 4.8 12.2 1.0 CD1 A:TRP174 4.9 13.7 1.0 CE3 A:TRP174 4.9 14.1 1.0

Chlorine binding site 2 out of 8 in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1251 b:30.0 occ:1.00 O B:HOH2056 2.9 19.8 1.0 O A:HOH2018 3.0 20.8 1.0 N A:VAL45 3.3 17.2 1.0 CA A:GLY44 3.6 18.6 1.0 NH2 B:ARG122 3.7 31.9 1.0 CB A:TRP116 3.8 14.0 1.0 NH1 B:ARG122 3.9 26.4 1.0 C A:GLY44 3.9 17.5 1.0 CB A:VAL45 4.1 18.2 1.0 CZ B:ARG122 4.3 30.3 1.0 CA A:VAL45 4.3 18.5 1.0 CA A:TRP116 4.4 13.4 1.0 CG2 A:VAL45 4.5 19.6 1.0 OG1 A:THR119 4.5 13.7 1.0 N A:GLY44 5.0 19.3 1.0 N A:GLU46 5.0 21.3 1.0

Chlorine binding site 3 out of 8 in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1252 b:38.2 occ:1.00 O A:HOH2145 2.7 38.0 1.0 N A:GLN224 3.3 15.4 1.0 O A:HOH2148 3.3 22.5 1.0 C A:GLY221 3.5 16.3 1.0 N A:ASP223 3.5 14.7 1.0 CA A:GLY221 3.5 16.6 1.0 CB A:ASP223 3.7 16.3 1.0 O A:GLY221 3.7 14.0 1.0 CB A:GLN224 3.8 15.4 1.0 CA A:ASP223 3.9 15.8 1.0 N A:PRO222 3.9 16.1 1.0 C A:ASP223 4.1 15.3 1.0 CA A:GLN224 4.1 15.3 1.0 N A:GLY221 4.2 17.2 1.0 C A:PRO222 4.5 15.5 1.0 CD A:PRO222 4.5 16.5 1.0 CG A:ASP223 4.6 16.9 1.0 CA A:PRO222 4.8 16.0 1.0 OE1 A:GLN224 4.9 24.4 1.0 OD2 A:ASP223 4.9 20.1 1.0

Chlorine binding site 4 out of 8 in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1248 b:32.4 occ:1.00 O B:HOH2053 2.8 23.7 1.0 O A:HOH2073 2.9 21.2 1.0 O B:HOH2018 3.1 29.8 1.0 N B:VAL45 3.2 16.9 1.0 CA B:GLY44 3.5 17.8 1.0 CG1 B:VAL45 3.5 19.5 1.0 CB B:TRP116 3.6 13.4 1.0 C B:GLY44 3.9 17.2 1.0 NH1 A:ARG122 3.9 31.7 1.0 CB B:VAL45 4.0 17.5 1.0 CA B:TRP116 4.1 13.8 1.0 CA B:VAL45 4.2 17.3 1.0 NH2 A:ARG122 4.4 38.7 1.0 OG1 B:THR119 4.5 14.8 1.0 CZ A:ARG122 4.6 33.6 1.0 N B:GLY44 4.8 17.8 1.0 O B:HOH2054 4.9 16.8 1.0 CG B:TRP116 4.9 11.1 1.0

Chlorine binding site 5 out of 8 in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1249 b:38.0 occ:1.00 O B:HOH2024 2.8 27.3 1.0 N B:LYS71 3.2 20.2 1.0 CA B:THR70 3.7 22.2 1.0 CB B:LYS71 3.9 19.7 1.0 CB B:THR70 3.9 21.6 1.0 C B:THR70 4.0 21.4 1.0 CA B:LYS71 4.2 20.1 1.0 CG2 B:THR70 4.5 22.0 1.0 O B:PRO69 4.8 25.7 1.0 OE1 B:GLU72 4.9 25.1 0.5 CE1 B:TYR65 4.9 31.2 1.0 OH B:TYR65 4.9 28.8 1.0

Chlorine binding site 6 out of 8 in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1250 b:40.6 occ:1.00 O B:HOH2092 3.0 21.2 1.0 O B:HOH2084 3.4 21.9 1.0 N B:MET185 3.5 21.9 1.0 CB B:MET185 3.6 22.4 1.0 CB B:TRP174 3.8 11.2 1.0 CB B:ASP184 3.8 22.5 1.0 CA B:MET185 4.2 22.3 1.0 CG B:TRP174 4.2 11.3 1.0 CA B:ASP184 4.5 21.9 1.0 C B:ASP184 4.5 21.5 1.0 CG B:ASP184 4.6 26.6 1.0 OD2 B:ASP184 4.7 31.1 1.0 CD2 B:TRP174 4.8 10.1 1.0 CD1 B:TRP174 4.9 11.4 1.0 CG B:MET185 4.9 25.5 1.0 C B:TRP174 5.0 13.2 1.0

Chlorine binding site 7 out of 8 in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1251 b:34.4 occ:1.00 O B:HOH2020 3.0 14.6 1.0 O B:HOH2024 3.0 27.3 1.0 N B:MET50 3.2 14.8 1.0 CA B:SER49 3.8 14.8 1.0 CB B:SER49 3.8 15.1 1.0 C B:SER49 4.0 14.6 1.0 CB B:MET50 4.1 16.2 1.0 CG B:MET50 4.1 20.5 1.0 CB B:LYS71 4.2 19.7 1.0 CA B:MET50 4.3 15.6 1.0 CD B:LYS71 4.3 21.6 1.0 CG B:LYS71 4.3 21.2 1.0 OH B:TYR65 4.5 28.8 1.0

Chlorine binding site 8 out of 8 in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1252 b:49.6 occ:1.00 N B:GLN224 3.3 17.7 0.5 N B:GLN224 3.3 18.1 0.5 N B:ASP223 3.4 19.4 1.0 CA B:GLY221 3.5 22.6 1.0 C B:GLY221 3.5 21.4 1.0 CB B:ASP223 3.5 20.8 1.0 O B:GLY221 3.7 20.5 1.0 CB B:GLN224 3.8 16.9 0.5 CA B:ASP223 3.8 19.7 1.0 N B:PRO222 3.9 20.8 1.0 C B:ASP223 4.1 18.7 1.0 N B:GLY221 4.1 23.8 1.0 CA B:GLN224 4.1 17.2 0.5 CB B:GLN224 4.3 18.2 0.5 CA B:GLN224 4.4 17.7 0.5 CG B:ASP223 4.4 23.4 1.0 C B:PRO222 4.4 19.7 1.0 CD B:PRO222 4.5 21.1 1.0 OD2 B:ASP223 4.7 28.1 1.0 CA B:PRO222 4.8 20.6 1.0 OE1 B:GLN224 4.9 17.4 0.5 CG B:GLN224 5.0 18.1 0.5

T.B.K.Le, C.E.M.Stevenson, H.-P.Fiedler, A.Maxwell, D.M.Lawson, M.J.Buttner. Structures of the Tetr-Like Simocyclinone Efflux Pump Repressor, Simr, and the Mechanism of Ligand-Mediated Derepression. J.Mol.Biol. V. 408 40 2011.
ISSN: ISSN 0022-2836
PubMed: 21354180
DOI: 10.1016/J.JMB.2011.02.035