Chlorine in PDB 2y30: Simocyclinone D8 Bound Form of Tetr-Like Repressor Simr

The structure of Simocyclinone D8 Bound Form of Tetr-Like Repressor Simr, PDB code: 2y30 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)	73.68 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	147.370, 83.910, 45.470, 90.00, 90.94, 90.00
R / Rfree (%)	20 / 27

The binding sites of Chlorine atom in the Simocyclinone D8 Bound Form of Tetr-Like Repressor Simr (pdb code 2y30). 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 D8 Bound Form of Tetr-Like Repressor Simr, PDB code: 2y30:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Simocyclinone D8 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 D8 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:27.4 occ:1.00 CL4 A:SM8501 0.0 27.4 1.0 C4G A:SM8501 1.8 24.6 1.0 C4H A:SM8501 2.7 27.5 1.0 C4F A:SM8501 2.8 26.8 1.0 O4C A:SM8501 2.9 29.0 1.0 O4B A:SM8501 3.1 26.0 1.0 CG1 B:ILE83 3.2 17.5 1.0 CG2 B:ILE83 3.2 15.3 1.0 CD1 B:ILE83 3.3 15.6 1.0 O B:HOH2037 3.5 23.2 1.0 CG B:GLN135 3.7 16.8 1.0 CB B:ILE83 3.8 17.2 1.0 CB B:GLN135 4.1 12.8 1.0 C4C A:SM8501 4.1 25.4 1.0 C4E A:SM8501 4.1 25.5 1.0 C4I A:SM8501 4.2 32.9 1.0 C4D A:SM8501 4.6 24.0 1.0 CA B:ILE83 4.7 17.3 1.0 O4D A:SM8501 4.8 42.9 1.0 CD2 B:LEU110 4.9 8.4 1.0 CD B:GLN135 5.0 19.3 1.0

Chlorine binding site 2 out of 8 in the Simocyclinone D8 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 D8 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1247 b:65.3 occ:1.00 CB A:TRP116 3.4 20.0 1.0 N A:VAL45 3.6 46.0 1.0 CA A:TRP116 3.8 20.2 1.0 CA A:GLY44 3.9 45.1 1.0 OG1 A:THR119 4.1 29.5 1.0 O A:HOH2034 4.1 25.4 1.0 NH2 B:ARG122 4.1 45.1 1.0 C A:GLY44 4.3 45.5 1.0 CB A:VAL45 4.4 46.5 1.0 N A:TRP116 4.5 20.1 1.0 NH1 B:ARG122 4.5 44.5 1.0 CA A:VAL45 4.6 46.5 1.0 CG A:TRP116 4.7 20.4 1.0 CZ B:ARG122 4.8 44.9 1.0 O A:HOH2004 4.8 28.4 1.0 CG2 A:VAL45 4.9 46.6 1.0

Chlorine binding site 3 out of 8 in the Simocyclinone D8 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 D8 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1248 b:64.7 occ:1.00 N A:MET50 3.3 54.9 1.0 CB A:MET50 3.5 55.6 1.0 CG A:LYS71 3.6 44.9 1.0 CB A:SER49 3.9 54.4 1.0 CE A:MET50 3.9 56.0 1.0 CB A:LYS71 4.0 43.4 1.0 CA A:MET50 4.1 55.5 1.0 CA A:SER49 4.2 54.2 1.0 C A:SER49 4.3 54.3 1.0 OH A:TYR65 4.3 64.4 1.0 OG A:SER49 4.6 55.8 1.0 CG A:MET50 4.6 56.3 1.0 SD A:MET50 4.8 57.1 1.0 N A:ARG51 4.9 56.3 1.0 CD A:LYS71 4.9 46.8 1.0 CA A:LYS71 4.9 42.9 1.0

Chlorine binding site 4 out of 8 in the Simocyclinone D8 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 D8 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1249 b:52.3 occ:1.00 N A:MET185 3.1 21.8 1.0 CB A:MET185 3.4 22.6 1.0 CB A:ASP184 3.6 21.8 1.0 CB A:TRP174 3.8 18.4 1.0 CA A:MET185 3.8 22.5 1.0 C A:ASP184 4.1 21.3 1.0 CA A:ASP184 4.1 21.2 1.0 CG A:TRP174 4.3 17.9 1.0 CG A:ASP184 4.4 22.9 1.0 CD2 A:TRP174 4.6 16.8 1.0 CE3 A:TRP174 4.6 18.1 1.0 C A:TRP174 4.7 19.2 1.0 O A:TRP174 4.8 19.8 1.0 CG A:MET185 4.8 25.4 1.0 CA A:TRP174 4.9 18.3 1.0 OD2 A:ASP184 4.9 26.5 1.0

Chlorine binding site 5 out of 8 in the Simocyclinone D8 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 D8 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:27.4 occ:1.00 CL4 B:SM8501 0.0 27.4 1.0 C4G B:SM8501 1.7 25.7 1.0 C4H B:SM8501 2.7 27.2 1.0 C4F B:SM8501 2.8 25.9 1.0 O4C B:SM8501 2.9 30.1 1.0 O4B B:SM8501 3.0 28.4 1.0 CG2 A:ILE83 3.4 12.8 1.0 CD1 A:ILE83 3.5 12.8 1.0 CG1 A:ILE83 3.6 16.1 1.0 CB A:GLN135 4.0 19.3 1.0 CG A:GLN135 4.0 21.5 1.0 C4C B:SM8501 4.1 25.4 1.0 C4E B:SM8501 4.1 24.5 1.0 C4I B:SM8501 4.2 34.7 1.0 CB A:ILE83 4.2 15.6 1.0 C4D B:SM8501 4.6 23.2 1.0 O4D B:SM8501 4.8 38.2 1.0 CD2 A:LEU110 4.9 15.5 1.0 CA A:SER132 4.9 14.3 1.0

Chlorine binding site 6 out of 8 in the Simocyclinone D8 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 D8 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1248 b:62.5 occ:1.00 N B:VAL45 3.1 35.5 1.0 CB B:TRP116 3.5 18.8 1.0 CA B:GLY44 3.5 36.1 1.0 CG1 B:VAL45 3.8 35.4 1.0 C B:GLY44 3.8 35.7 1.0 CB B:VAL45 3.9 36.0 1.0 CA B:TRP116 4.0 18.8 1.0 CA B:VAL45 4.1 36.0 1.0 NH2 A:ARG122 4.3 49.3 1.0 NH1 A:ARG122 4.3 48.5 1.0 OG1 B:THR119 4.4 30.2 1.0 O B:HOH2033 4.5 32.8 1.0 O B:HOH2002 4.6 25.5 1.0 CZ A:ARG122 4.8 47.8 1.0 CG B:TRP116 4.8 18.9 1.0 N B:TRP116 4.8 18.7 1.0 N B:GLY44 4.9 36.4 1.0 N B:GLU46 4.9 37.8 1.0

Chlorine binding site 7 out of 8 in the Simocyclinone D8 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 D8 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1249 b:58.4 occ:1.00 N B:LYS71 3.2 36.3 1.0 CB B:LYS71 3.5 34.1 1.0 CG B:GLU72 3.8 33.5 1.0 CB B:THR70 3.8 39.5 1.0 N B:GLU72 3.8 32.6 1.0 CA B:LYS71 3.9 34.5 1.0 C B:THR70 4.1 37.9 1.0 CA B:THR70 4.2 39.2 1.0 C B:LYS71 4.3 33.5 1.0 CG2 B:THR70 4.4 39.9 1.0 OE2 B:GLU72 4.6 39.2 1.0 CB B:GLU72 4.7 33.0 1.0 CD B:GLU72 4.7 37.7 1.0 CG B:LYS71 4.7 33.4 1.0 CA B:GLU72 4.8 31.8 1.0 OG1 B:THR70 4.9 41.6 1.0

Chlorine binding site 8 out of 8 in the Simocyclinone D8 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 D8 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1250 b:56.7 occ:1.00 N B:MET185 3.1 30.7 1.0 CB B:TRP174 3.5 22.0 1.0 CB B:MET185 3.5 31.0 1.0 CB B:ASP184 3.8 31.9 1.0 CA B:MET185 3.9 30.8 1.0 CG B:TRP174 3.9 23.3 1.0 C B:ASP184 4.1 31.2 1.0 CA B:ASP184 4.2 31.7 1.0 CD2 B:TRP174 4.4 23.4 1.0 CD2 B:LEU175 4.6 28.0 1.0 CG B:ASP184 4.6 34.0 1.0 C B:TRP174 4.6 24.2 1.0 CE3 B:TRP174 4.6 25.3 1.0 CA B:TRP174 4.7 22.9 1.0 CD1 B:TRP174 4.7 22.0 1.0 O B:TRP174 4.8 23.5 1.0 CG B:MET185 4.9 32.2 1.0 N B:LEU175 5.0 26.3 1.0

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