Chlorine in PDB 1s32: Molecular Recognition of the Nucleosomal 'Supergroove'

The structure of Molecular Recognition of the Nucleosomal 'Supergroove', PDB code: 1s32 was solved by R.S.Edayathumangalam, P.Weyermann, J.M.Gottesfeld, P.B.Dervan, K.Luger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.00 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.352, 109.717, 181.827, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 24.3

The structure of Molecular Recognition of the Nucleosomal 'Supergroove' also contains other interesting chemical elements:

Manganese

(Mn)

14 atoms

The binding sites of Chlorine atom in the Molecular Recognition of the Nucleosomal 'Supergroove' (pdb code 1s32). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Molecular Recognition of the Nucleosomal 'Supergroove', PDB code: 1s32:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Molecular Recognition of the Nucleosomal 'Supergroove'


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Molecular Recognition of the Nucleosomal 'Supergroove' within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2017 b:56.2 occ:0.91 N A:LYS522 3.2 40.0 1.0 CD A:PRO521 3.4 41.2 1.0 CG A:LYS522 3.5 47.9 1.0 CB A:LYS522 3.6 43.9 1.0 N A:PRO521 3.7 40.0 1.0 CB A:PRO521 3.7 40.9 1.0 CB A:MET520 3.9 40.1 1.0 CD A:LYS522 4.0 52.3 1.0 CG A:PRO521 4.0 39.7 1.0 CA A:LYS522 4.0 40.1 1.0 C A:PRO521 4.1 40.7 1.0 CA A:PRO521 4.1 40.7 1.0 C A:MET520 4.4 40.0 1.0 CE A:LYS522 4.6 56.6 1.0 CA A:MET520 4.7 39.2 1.0 CG A:MET520 4.8 45.8 1.0 SD A:MET520 4.9 51.9 1.0

Chlorine binding site 2 out of 4 in the Molecular Recognition of the Nucleosomal 'Supergroove'


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Molecular Recognition of the Nucleosomal 'Supergroove' within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl2018 b:50.7 occ:0.96 N C:GLY846 3.2 43.7 1.0 N D:SER1288 3.3 40.0 1.0 CB D:THR1287 3.4 43.8 1.0 CA D:THR1287 3.6 42.9 1.0 CA C:GLY846 3.6 44.2 1.0 N C:ALA847 3.6 41.8 1.0 CA C:GLY844 3.7 49.6 1.0 C C:GLY844 3.7 49.6 1.0 C D:THR1287 3.9 42.8 1.0 N C:ALA845 3.9 49.5 1.0 C C:GLY846 3.9 44.5 1.0 OG D:SER1288 4.1 43.7 1.0 CG2 D:THR1287 4.1 45.9 1.0 O C:GLY844 4.2 47.2 1.0 CB D:SER1288 4.2 41.0 1.0 CA D:SER1288 4.3 42.2 1.0 C C:ALA845 4.3 46.2 1.0 OP1 J:DA257 4.4 93.0 1.0 OG1 D:THR1287 4.6 45.3 1.0 CA C:ALA847 4.6 39.8 1.0 CA C:ALA845 4.7 47.9 1.0 N C:GLY844 4.7 49.2 1.0 CB C:ALA847 4.8 39.9 1.0 N D:THR1287 4.9 40.7 1.0 O C:GLY846 4.9 42.2 1.0

Chlorine binding site 3 out of 4 in the Molecular Recognition of the Nucleosomal 'Supergroove'


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Molecular Recognition of the Nucleosomal 'Supergroove' within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl2015 b:48.5 occ:0.89 N E:LYS722 3.3 33.8 1.0 CD E:PRO721 3.5 32.4 1.0 N E:PRO721 3.7 33.0 1.0 CG E:LYS722 3.7 43.1 1.0 CB E:PRO721 3.7 32.7 1.0 CB E:MET720 3.8 34.5 1.0 CE E:MET720 3.9 46.5 1.0 CB E:LYS722 3.9 39.9 1.0 CG E:PRO721 4.0 34.2 1.0 CA E:PRO721 4.0 33.7 1.0 CD E:LYS722 4.1 47.7 1.0 C E:PRO721 4.1 33.3 1.0 CE E:LYS722 4.1 52.9 1.0 CA E:LYS722 4.2 37.3 1.0 C E:MET720 4.3 33.9 1.0 CA E:MET720 4.6 33.3 1.0 CG E:MET720 4.8 37.2 1.0 SD E:MET720 4.9 46.2 1.0 NZ E:LYS722 5.0 57.7 1.0 O E:MET720 5.0 32.4 1.0

Chlorine binding site 4 out of 4 in the Molecular Recognition of the Nucleosomal 'Supergroove'


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Molecular Recognition of the Nucleosomal 'Supergroove' within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl2016 b:54.2 occ:0.94 N G:GLY1046 3.3 50.9 1.0 N H:SER1488 3.3 46.4 0.5 N H:SER1488 3.3 47.3 0.5 CA G:GLY1044 3.3 55.8 1.0 C G:GLY1044 3.4 55.1 1.0 CB H:THR1487 3.6 49.8 1.0 CA H:THR1487 3.6 49.3 1.0 N G:ALA1047 3.6 49.1 1.0 N G:ALA1045 3.7 54.9 1.0 CA G:GLY1046 3.8 50.2 1.0 O G:GLY1044 3.9 53.4 1.0 OG H:SER1488 3.9 50.4 0.5 C H:THR1487 3.9 48.5 1.0 C G:GLY1046 4.1 50.6 1.0 OG H:SER1488 4.2 42.0 0.5 CG2 H:THR1487 4.2 49.0 1.0 CB H:SER1488 4.2 44.4 0.5 C G:ALA1045 4.3 51.9 1.0 CB H:SER1488 4.3 47.6 0.5 OP1 I:DA111 4.3 0.7 1.0 CA H:SER1488 4.3 44.9 0.5 CA H:SER1488 4.4 46.8 0.5 N G:GLY1044 4.4 56.5 1.0 CA G:ALA1045 4.5 53.8 1.0 CA G:ALA1047 4.6 48.8 1.0 CB G:ALA1047 4.6 49.8 1.0 OG1 H:THR1487 4.7 51.1 1.0 N H:THR1487 4.9 47.8 1.0 O H:ILE1486 5.0 45.5 1.0

R.S.Edayathumangalam, P.Weyermann, J.M.Gottesfeld, P.B.Dervan, K.Luger. Molecular Recognition of the Nucleosomal 'Supergroove' Proc.Natl.Acad.Sci.Usa V. 101 6864 2004.
ISSN: ISSN 0027-8424
PubMed: 15100411
DOI: 10.1073/PNAS.0401743101