Chlorine in PDB 3lk0: X-Ray Structure of Bovine SC0067,Ca(2+)-S100B

The structure of X-Ray Structure of Bovine SC0067,Ca(2+)-S100B, PDB code: 3lk0 was solved by T.H.Charpentier, D.J.Weber, P.W.Wilder, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.36 / 2.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	28.607, 59.122, 103.998, 90.00, 92.52, 90.00
R / Rfree (%)	23.5 / 29.1

The structure of X-Ray Structure of Bovine SC0067,Ca(2+)-S100B also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

The binding sites of Chlorine atom in the X-Ray Structure of Bovine SC0067,Ca(2+)-S100B (pdb code 3lk0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of Bovine SC0067,Ca(2+)-S100B, PDB code: 3lk0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Bovine SC0067,Ca(2+)-S100B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Bovine SC0067,Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl92 b:0.4 occ:1.00 CL1 B:Z8092 0.0 0.4 1.0 C10 B:Z8092 1.8 0.3 1.0 C9 B:Z8092 2.7 0.2 1.0 C11 B:Z8092 2.8 0.3 1.0 C8 B:Z8092 4.0 0.3 1.0 C4 B:Z8092 4.1 0.3 1.0 C3 B:Z8092 4.6 0.3 1.0

Chlorine binding site 2 out of 2 in the X-Ray Structure of Bovine SC0067,Ca(2+)-S100B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Bovine SC0067,Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl92 b:0.7 occ:1.00 CL1 D:Z8092 0.0 0.7 1.0 C10 D:Z8092 1.8 0.6 1.0 C11 D:Z8092 2.7 0.6 1.0 C9 D:Z8092 2.8 0.6 1.0 C15 D:Z8092 3.7 0.6 1.0 CZ D:PHE88 3.9 69.9 1.0 CD2 D:PHE87 3.9 66.2 1.0 C4 D:Z8092 4.0 0.6 1.0 C8 D:Z8092 4.1 0.6 1.0 CE1 D:PHE43 4.2 42.8 1.0 CE2 D:PHE88 4.2 61.3 1.0 CE2 D:PHE87 4.2 74.2 1.0 N2 D:Z8092 4.3 0.6 1.0 CD1 D:PHE43 4.5 38.7 1.0 C14 D:Z8092 4.5 0.7 1.0 CG D:PHE87 4.6 65.6 1.0 C3 D:Z8092 4.6 0.6 1.0 CE1 D:PHE88 4.7 74.3 1.0 SG D:CYS84 4.8 43.4 1.0 CB D:PHE87 5.0 58.6 1.0

P.T.Wilder, T.H.Charpentier, M.A.Liriano, K.Gianni, K.M.Varney, E.Pozharski, A.Coop, E.A.Toth, A.D.Mackerell, D.J.Weber. In Vitro Screening and Structural Characterization of Inhibitors of the S100B-P53 Interaction. Int J High Throughput Screen V.2010 109 2010.
ISSN: ESSN 1179-1381
PubMed: 21132089
DOI: 10.2147/IJHTS.S8210