Chlorine in PDB 2f44: Crystal Structure of the Zinc-Bound Shank Sam Domain

The structure of Crystal Structure of the Zinc-Bound Shank Sam Domain, PDB code: 2f44 was solved by M.K.Baron, J.U.Bowie, S.Faham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.40
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	104.820, 104.820, 40.192, 90.00, 90.00, 120.00
R / Rfree (%)	25.2 / 28.7

The structure of Crystal Structure of the Zinc-Bound Shank Sam Domain also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Zinc-Bound Shank Sam Domain (pdb code 2f44). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Zinc-Bound Shank Sam Domain, PDB code: 2f44:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Zinc-Bound Shank Sam Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Zinc-Bound Shank Sam Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl256 b:51.2 occ:1.00 ZN A:ZN255 2.5 50.6 1.0 NE2 A:HIS22 3.2 38.7 1.0 CE1 A:HIS22 3.3 38.6 1.0 ND1 A:HIS54 3.4 39.4 1.0 CG A:ARG51 3.4 43.7 1.0 N A:ARG51 3.5 41.4 1.0 CB A:ARG51 3.5 41.1 1.0 CD A:ARG51 3.5 50.4 1.0 N A:THR50 3.6 40.1 1.0 O A:GLY48 3.8 40.4 1.0 CA A:VAL49 3.9 39.6 1.0 CA A:ARG51 4.1 40.1 1.0 C A:VAL49 4.1 39.5 1.0 CG A:HIS54 4.1 37.6 1.0 CB A:HIS54 4.1 36.8 1.0 CE1 A:HIS54 4.3 39.0 1.0 NH1 A:ARG51 4.3 60.8 1.0 OG1 A:THR50 4.3 44.4 1.0 C A:THR50 4.3 41.9 1.0 NE A:ARG51 4.4 56.8 1.0 OE2 A:GLU21 4.4 50.0 1.0 CA A:THR50 4.4 41.8 1.0 CG1 A:VAL49 4.5 36.6 1.0 CD2 A:HIS22 4.6 38.0 1.0 ND1 A:HIS22 4.6 37.6 1.0 CZ A:ARG51 4.7 59.1 1.0 C A:GLY48 4.7 40.2 1.0 O A:ARG51 4.7 40.6 1.0 N A:VAL49 4.8 38.6 1.0 CB A:VAL49 4.8 38.0 1.0 C A:ARG51 4.9 40.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Zinc-Bound Shank Sam Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Zinc-Bound Shank Sam Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl257 b:53.5 occ:1.00 ZN B:ZN256 2.4 55.2 1.0 NH2 B:ARG51 3.2 69.8 1.0 NE2 B:HIS22 3.4 45.6 1.0 CE1 B:HIS22 3.4 46.9 1.0 ND1 B:HIS54 3.4 44.8 1.0 CG B:ARG51 3.5 51.1 1.0 N B:ARG51 3.5 46.6 1.0 CD B:ARG51 3.6 57.3 1.0 CB B:ARG51 3.6 47.6 1.0 OG1 B:THR50 3.7 50.5 1.0 N B:THR50 3.7 46.9 1.0 O B:GLY48 3.8 46.0 1.0 OE2 B:GLU21 4.0 59.9 1.0 CZ B:ARG51 4.2 66.8 1.0 CE1 B:HIS54 4.2 46.5 1.0 CA B:ARG51 4.2 45.4 1.0 CA B:VAL49 4.2 45.5 1.0 NE B:ARG51 4.3 62.8 1.0 CG B:HIS54 4.4 45.1 1.0 C B:VAL49 4.4 46.0 1.0 C B:THR50 4.5 47.4 1.0 CA B:THR50 4.5 48.1 1.0 CB B:HIS54 4.5 43.0 1.0 ND1 B:HIS22 4.7 44.9 1.0 CB B:THR50 4.7 48.7 1.0 CD2 B:HIS22 4.7 45.0 1.0 C B:GLY48 4.8 46.7 1.0 CG1 B:VAL49 4.9 41.4 1.0 O B:ARG51 5.0 43.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Zinc-Bound Shank Sam Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Zinc-Bound Shank Sam Domain within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl258 b:52.6 occ:1.00 ZN C:ZN257 2.5 54.7 1.0 CG C:ARG51 3.2 56.5 1.0 ND1 C:HIS54 3.2 47.2 1.0 NE2 C:HIS22 3.3 43.6 1.0 CE1 C:HIS22 3.3 44.0 1.0 N C:ARG51 3.4 49.3 1.0 CB C:ARG51 3.5 51.6 1.0 N C:THR50 3.6 47.3 1.0 CD C:ARG51 3.8 61.8 1.0 O C:GLY48 3.9 47.8 1.0 CA C:VAL49 4.0 46.5 1.0 CA C:ARG51 4.0 49.3 1.0 CG C:HIS54 4.0 46.0 1.0 CE1 C:HIS54 4.1 48.7 1.0 CB C:HIS54 4.1 43.6 1.0 C C:VAL49 4.1 46.4 1.0 NE C:ARG51 4.1 67.5 1.0 O C:HOH271 4.2 50.4 1.0 OG1 C:THR50 4.2 53.8 1.0 C C:THR50 4.4 49.5 1.0 CG1 C:VAL49 4.5 46.5 1.0 CA C:THR50 4.5 49.8 1.0 OE2 C:GLU21 4.5 59.1 1.0 O C:ARG51 4.6 47.7 1.0 ND1 C:HIS22 4.6 43.5 1.0 CD2 C:HIS22 4.7 42.7 1.0 C C:GLY48 4.8 46.9 1.0 CB C:VAL49 4.8 46.1 1.0 C C:ARG51 4.8 48.0 1.0 N C:VAL49 4.9 45.9 1.0 CZ C:ARG51 4.9 70.6 1.0

M.K.Baron, T.M.Boeckers, B.Vaida, S.Faham, M.Gingery, M.R.Sawaya, D.Salyer, E.D.Gundelfinger, J.U.Bowie. An Architectural Framework That May Lie at the Core of the Postsynaptic Density. Science V. 311 531 2006.
ISSN: ISSN 0036-8075
PubMed: 16439662
DOI: 10.1126/SCIENCE.1118995