Chlorine in PDB 2xpw: Tetr(D) in Complex with Oxytetracycline and Magnesium.

The structure of Tetr(D) in Complex with Oxytetracycline and Magnesium., PDB code: 2xpw was solved by D.Dalm, J.Proft, G.J.Palm, W.Hinrichs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.25 / 1.44
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.893, 66.893, 181.553, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 20.5

The structure of Tetr(D) in Complex with Oxytetracycline and Magnesium. also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Tetr(D) in Complex with Oxytetracycline and Magnesium. (pdb code 2xpw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Tetr(D) in Complex with Oxytetracycline and Magnesium., PDB code: 2xpw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Tetr(D) in Complex with Oxytetracycline and Magnesium.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tetr(D) in Complex with Oxytetracycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:28.1 occ:0.50 O A:HOH2155 1.6 17.7 0.5 NE2 A:HIS63 2.8 28.3 1.0 O A:HOH2043 3.0 40.1 1.0 OH A:TYR93 3.1 22.0 1.0 CE1 A:HIS63 3.6 29.7 1.0 NH2 A:ARG92 3.7 24.3 0.6 NH1 A:ARG62 3.8 21.4 1.0 CD2 A:HIS63 3.9 27.5 1.0 CD A:ARG62 4.0 17.2 1.0 CZ A:ARG92 4.2 24.0 0.6 NH1 A:ARG92 4.3 26.0 0.6 CZ A:TYR93 4.4 23.4 1.0 O A:HOH2113 4.6 46.2 1.0 CD A:ARG92 4.7 23.1 0.5 NE A:ARG92 4.7 25.2 0.5 CZ A:ARG62 4.8 17.8 1.0 CB A:ARG62 4.8 17.0 1.0 CE1 A:TYR93 4.8 23.2 1.0 NE A:ARG62 4.8 17.1 1.0 ND1 A:HIS63 4.8 31.0 1.0 CG A:ARG62 4.9 16.9 1.0 CG A:HIS63 5.0 24.2 1.0

Chlorine binding site 2 out of 3 in the Tetr(D) in Complex with Oxytetracycline and Magnesium.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tetr(D) in Complex with Oxytetracycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:19.4 occ:1.00 OG A:SER74 3.1 14.1 1.0 N A:SER74 3.2 15.5 1.0 O A:HOH2049 3.4 40.9 1.0 CB A:SER74 3.5 14.7 1.0 CB A:SER77 3.6 11.7 1.0 CA A:SER74 4.0 14.0 1.0 OG A:SER77 4.0 14.0 1.0 CA A:GLU73 4.1 17.4 1.0 CG A:GLU73 4.1 15.4 1.0 C A:GLU73 4.2 15.3 1.0 CB A:GLU73 4.7 17.0 1.0 O A:GLY72 4.7 21.0 1.0 O A:HOH2133 4.8 40.2 1.0 O A:SER74 4.9 13.2 1.0 C A:SER74 4.9 13.5 1.0

Chlorine binding site 3 out of 3 in the Tetr(D) in Complex with Oxytetracycline and Magnesium.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Tetr(D) in Complex with Oxytetracycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:20.2 occ:1.00 N A:LEU4 3.1 15.7 1.0 CB A:LEU4 3.8 15.3 1.0 CA A:LEU4 3.8 15.8 1.0 C A:LEU4 3.9 17.1 1.0 CD A:ARG3 4.0 19.9 0.7 C A:ARG3 4.1 16.7 0.7 C A:ARG3 4.1 17.0 0.3 CA A:ARG3 4.1 16.8 0.7 CA A:ARG3 4.1 17.6 0.3 NE A:ARG3 4.1 20.5 0.7 N A:ASN5 4.3 16.3 1.0 CG A:LEU4 4.3 14.0 1.0 O A:LEU4 4.4 18.8 1.0 CG A:ARG3 4.5 19.2 0.3 CG A:ARG3 4.5 17.4 0.7 CB A:ARG3 4.7 18.2 0.3 O A:SER2 4.8 18.0 1.0 CB A:ARG3 4.8 17.9 0.7 CD1 A:LEU4 4.9 14.7 1.0

D.Dalm, G.J.Palm, J.Proft, W.Hinrichs. Tetr(D) in Complex with Oxytetracycline. To Be Published.