Chlorine in PDB 2xpv: Tetr(D) in Complex with Minocycline and Magnesium.

The structure of Tetr(D) in Complex with Minocycline and Magnesium., PDB code: 2xpv 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)	64.55 / 1.49
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.686, 68.686, 178.673, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 20.1

The structure of Tetr(D) in Complex with Minocycline 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 Minocycline and Magnesium. (pdb code 2xpv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Tetr(D) in Complex with Minocycline and Magnesium., PDB code: 2xpv:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Tetr(D) in Complex with Minocycline 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 Minocycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1211 b:20.4 occ:1.00 N A:ARG3 3.4 19.8 1.0 CA A:SER2 3.6 19.4 1.0 CB A:SER2 3.8 20.5 1.0 C A:SER2 3.9 20.0 1.0 O A:HOH2004 4.1 35.2 1.0 CB A:ARG3 4.4 19.0 1.0 CA A:ARG3 4.4 18.8 1.0 O A:HOH2005 4.9 47.9 1.0 N A:SER2 4.9 20.0 1.0 O A:SER2 5.0 19.9 1.0

Chlorine binding site 2 out of 8 in the Tetr(D) in Complex with Minocycline 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 Minocycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1212 b:20.6 occ:1.00 N A:LEU4 3.1 18.6 1.0 CD A:ARG3 3.7 23.9 1.0 CA A:LEU4 3.8 17.3 1.0 CB A:LEU4 3.9 17.1 1.0 NE A:ARG3 3.9 26.0 1.0 CA A:ARG3 4.0 18.8 1.0 C A:ARG3 4.1 18.7 1.0 C A:LEU4 4.1 19.0 1.0 CG A:LEU4 4.3 16.8 1.0 N A:ASN5 4.3 19.0 1.0 CG A:ARG3 4.4 21.8 1.0 O A:LEU4 4.6 21.0 1.0 O A:SER2 4.7 19.9 1.0 CB A:ARG3 4.8 19.0 1.0

Chlorine binding site 3 out of 8 in the Tetr(D) in Complex with Minocycline 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 Minocycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1213 b:26.5 occ:1.00 O A:HOH2100 3.3 28.1 1.0 O A:HOH2061 3.3 23.6 1.0 N A:THR27 3.3 18.6 1.0 CA A:THR26 3.6 18.9 1.0 CB A:THR26 3.7 18.7 1.0 OG1 A:THR27 3.7 21.4 1.0 C A:THR26 3.9 18.9 1.0 O A:HOH2060 4.0 39.4 1.0 CB A:LYS48 4.1 21.8 1.0 CG2 A:THR27 4.2 21.8 1.0 CG2 A:THR26 4.2 20.9 1.0 CB A:THR27 4.3 18.9 1.0 CD A:LYS48 4.3 22.9 1.0 CA A:THR27 4.3 19.1 1.0 O A:LEU25 4.6 23.4 1.0 CG A:LYS48 4.7 20.9 1.0 N A:THR26 4.8 19.9 1.0 OG1 A:THR26 4.9 20.1 1.0 N A:LYS48 4.9 21.8 1.0 CA A:LYS48 5.0 21.2 1.0

Chlorine binding site 4 out of 8 in the Tetr(D) in Complex with Minocycline and Magnesium.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Tetr(D) in Complex with Minocycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1214 b:26.9 occ:1.00 O A:HOH2029 3.0 38.2 1.0 N A:GLU7 3.3 17.2 1.0 N A:ARG6 3.6 18.9 0.5 N A:ARG6 3.6 18.9 0.5 CB A:GLU7 3.7 20.3 1.0 ND2 A:ASN5 3.7 24.9 1.0 O A:HOH2014 3.7 38.5 1.0 CB A:ASN5 3.8 17.8 1.0 O A:HOH2012 3.8 42.3 1.0 CB A:ARG6 3.8 18.4 0.5 CG A:ASN5 3.8 21.0 1.0 CB A:ARG6 4.0 18.4 0.5 CA A:ARG6 4.1 18.0 0.5 CA A:GLU7 4.1 18.3 1.0 CA A:ARG6 4.1 18.1 0.5 C A:ARG6 4.1 18.0 0.5 C A:ARG6 4.2 18.0 0.5 C A:ASN5 4.3 18.8 1.0 CA A:ASN5 4.6 18.5 1.0 OD1 A:ASN5 4.6 25.1 1.0 OE2 A:GLU7 4.9 33.2 1.0 CG A:ARG6 4.9 19.7 0.5

Chlorine binding site 5 out of 8 in the Tetr(D) in Complex with Minocycline and Magnesium.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Tetr(D) in Complex with Minocycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1215 b:32.9 occ:1.00 N A:SER2 3.0 20.0 1.0 O A:HOH2003 3.1 36.9 1.0 O A:HOH2078 3.5 37.5 1.0 CA A:SER2 3.8 19.4 1.0 O A:HOH2001 3.9 15.6 1.0 O A:LEU34 4.1 19.9 1.0 O A:GLY35 4.2 20.5 1.0 CB A:SER2 4.2 20.5 1.0 CA A:GLY35 4.4 19.4 1.0 C A:GLY35 4.7 20.0 1.0 OG A:SER2 4.9 19.2 1.0 C A:LEU34 5.0 19.5 1.0

Chlorine binding site 6 out of 8 in the Tetr(D) in Complex with Minocycline and Magnesium.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Tetr(D) in Complex with Minocycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1216 b:35.0 occ:1.00 NE2 A:GLN76 3.3 20.2 1.0 NE1 A:TRP75 3.3 19.2 1.0 O A:HOH2134 3.6 28.8 1.0 CD2 A:LEU201 4.0 24.8 1.0 CE2 A:TRP75 4.1 17.8 1.0 CZ2 A:TRP75 4.2 18.1 1.0 CD A:GLN76 4.3 16.4 1.0 CG2 A:THR202 4.3 27.6 1.0 CG A:GLU198 4.3 23.0 1.0 CD1 A:TRP75 4.3 18.1 1.0 OE1 A:GLN76 4.4 18.2 1.0 CD A:GLU198 4.8 28.3 1.0 OE1 A:GLU198 4.8 26.1 1.0

Chlorine binding site 7 out of 8 in the Tetr(D) in Complex with Minocycline and Magnesium.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Tetr(D) in Complex with Minocycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1217 b:37.8 occ:1.00 NH1 A:ARG195 3.3 21.8 1.0 CD A:ARG195 3.6 18.9 1.0 CZ A:ARG195 4.1 19.0 1.0 NE A:ARG195 4.2 21.3 1.0 CG A:ARG195 4.2 18.0 1.0 O A:HOH2255 4.3 32.8 1.0 CG2 A:VAL199 4.6 21.4 1.0

Chlorine binding site 8 out of 8 in the Tetr(D) in Complex with Minocycline and Magnesium.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Tetr(D) in Complex with Minocycline and Magnesium. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1218 b:26.2 occ:1.00 O A:HOH2071 3.0 45.4 1.0 O A:HOH2030 3.1 30.6 1.0 OG1 A:THR26 3.1 20.1 1.0 CG2 A:THR26 3.8 20.9 1.0 CB A:THR26 3.9 18.7 1.0 CG A:LYS29 3.9 21.3 1.0 CB A:ARG28 3.9 19.3 1.0 CE A:LYS29 4.0 29.0 1.0 CD A:ARG28 4.2 21.7 1.0 CG A:ARG28 4.3 20.9 1.0 CD A:LYS29 4.5 24.6 1.0 O A:HOH2063 4.5 38.9 1.0 N A:LYS29 4.6 18.3 1.0 O A:HOH2061 4.9 23.6 1.0 CB A:LYS29 4.9 18.6 1.0 NZ A:LYS29 5.0 29.5 1.0 CA A:ARG28 5.0 18.0 1.0

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