Chlorine in PDB 1av2: Gramicidin A/Cscl Complex, Active As A Dimer

The structure of Gramicidin A/Cscl Complex, Active As A Dimer, PDB code: 1av2 was solved by B.M.Burkhart, N.Li, D.A.Langs, W.L.Duax, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.00 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	31.060, 31.880, 52.110, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 18.6

The structure of Gramicidin A/Cscl Complex, Active As A Dimer also contains other interesting chemical elements:

Caesium

(Cs)

7 atoms

The binding sites of Chlorine atom in the Gramicidin A/Cscl Complex, Active As A Dimer (pdb code 1av2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Gramicidin A/Cscl Complex, Active As A Dimer, PDB code: 1av2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Gramicidin A/Cscl Complex, Active As A Dimer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Gramicidin A/Cscl Complex, Active As A Dimer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl19 b:49.4 occ:0.50 H A:ALA5 2.5 17.4 1.0 HA A:DLE4 2.7 18.6 1.0 N A:ALA5 3.2 14.5 1.0 CA A:DLE4 3.6 15.5 1.0 O A:ALA5 3.6 16.7 1.0 HD13 A:DLE4 3.8 54.2 1.0 HB1 A:ALA5 3.8 31.5 1.0 C A:DLE4 3.9 14.8 1.0 HB2 B:ETA16 4.0 26.5 0.5 O A:HOH2001 4.0 29.3 0.7 CA A:ALA5 4.1 15.3 1.0 C B:MOH511 4.2 46.8 0.5 O A:ALA3 4.2 18.6 1.0 C A:ALA5 4.3 15.3 1.0 HB2 A:DLE4 4.4 27.0 1.0 HD11 A:DLE4 4.4 54.2 1.0 CB A:ALA5 4.4 21.0 1.0 CD1 A:DLE4 4.5 36.1 1.0 CB A:DLE4 4.5 22.5 1.0 HB1 B:ETA16 4.5 26.5 0.5 N A:DLE4 4.6 15.4 1.0 HB3 A:ALA5 4.7 31.5 1.0 CB B:ETA16 4.7 22.1 0.5 C A:ALA3 4.8 14.2 1.0 O B:MOH511 4.8 36.6 0.5

Chlorine binding site 2 out of 4 in the Gramicidin A/Cscl Complex, Active As A Dimer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Gramicidin A/Cscl Complex, Active As A Dimer within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl19 b:44.6 occ:0.50 H B:ALA5 2.1 20.4 1.0 HA B:DLE4 2.9 20.1 1.0 N B:ALA5 3.0 17.0 1.0 HB1 B:ALA5 3.4 30.5 1.0 HD13 B:DLE4 3.6 32.7 1.0 CA B:DLE4 3.7 16.8 1.0 HD11 B:DLE4 3.7 32.7 1.0 O B:ALA5 3.8 20.1 1.0 C B:DLE4 3.8 16.6 1.0 CA B:ALA5 3.9 17.7 1.0 HB2 B:DLE4 3.9 21.2 1.0 HD23 D:DLE4 4.0 53.8 1.0 CB B:ALA5 4.0 20.4 1.0 HD22 D:DLE4 4.0 53.8 1.0 CD1 B:DLE4 4.1 21.8 1.0 HB3 B:ALA5 4.2 30.5 1.0 CB B:DLE4 4.3 17.7 1.0 C B:ALA5 4.3 16.2 1.0 CD2 D:DLE4 4.5 35.9 1.0 O B:ALA3 4.6 17.0 1.0 HZ3 A:TRP11 4.6 28.6 1.0 CS B:CS17 4.7 35.7 0.1 HA B:ALA5 4.8 21.3 1.0 N B:DLE4 4.8 15.8 1.0 HD12 D:DLE4 4.8 41.7 1.0 CG B:DLE4 4.9 20.2 1.0 HA1 A:ETA16 4.9 31.4 1.0 HB2 B:ALA5 4.9 30.5 1.0 HD12 B:DLE4 4.9 32.7 1.0

Chlorine binding site 3 out of 4 in the Gramicidin A/Cscl Complex, Active As A Dimer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Gramicidin A/Cscl Complex, Active As A Dimer within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl20 b:45.2 occ:0.50 O D:HOH2010 2.0 56.2 1.0 H C:ALA5 2.5 20.1 1.0 HD21 C:DLE4 2.6 31.6 0.5 HA C:DLE4 3.0 18.2 1.0 HD13 C:DLE4 3.3 32.5 0.5 N C:ALA5 3.3 16.8 1.0 O C:ALA5 3.5 16.7 1.0 CD2 C:DLE4 3.5 21.1 0.5 HD23 C:DLE4 3.7 31.6 0.5 CA C:DLE4 3.8 15.2 1.0 HD22 C:DLE4 3.9 31.6 0.5 C C:DLE4 4.1 15.5 1.0 CS C:CS19 4.1 31.4 0.2 O D:HOH2011 4.2 25.8 0.3 CD1 C:DLE4 4.2 21.6 0.5 HB1 C:ALA5 4.2 31.8 1.0 O C:ALA3 4.3 17.7 1.0 CA C:ALA5 4.3 15.7 1.0 C C:ALA5 4.3 15.1 1.0 HD11 C:DLE4 4.3 32.5 0.5 O D:ETA16 4.4 43.6 1.0 HB2 C:DLE4 4.6 22.4 0.5 CG C:DLE4 4.6 19.4 0.5 CB C:DLE4 4.7 18.7 0.5 N C:DLE4 4.7 14.9 1.0 CB C:ALA5 4.8 21.2 1.0 CB C:DLE4 4.8 18.6 0.5 HO D:ETA16 4.8 65.5 1.0 HG C:DLE4 4.8 23.2 0.5 HD12 C:DLE4 4.8 32.5 0.5 C C:ALA3 4.9 14.7 1.0 HA1 D:ETA16 4.9 33.0 1.0 CG C:DLE4 4.9 20.1 0.5 HG C:DLE4 4.9 24.1 0.5 HB2 D:ETA16 5.0 38.7 1.0

Chlorine binding site 4 out of 4 in the Gramicidin A/Cscl Complex, Active As A Dimer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Gramicidin A/Cscl Complex, Active As A Dimer within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl17 b:39.9 occ:0.50 H D:ALA5 2.1 20.7 1.0 HA D:DLE4 2.8 21.4 1.0 N D:ALA5 3.0 17.2 1.0 O D:HOH2003 3.2 29.1 0.2 HB1 D:ALA5 3.2 29.9 1.0 CA D:DLE4 3.6 17.8 1.0 HD11 D:DLE4 3.7 41.7 1.0 HD22 B:DLE4 3.7 41.7 1.0 C D:DLE4 3.8 16.5 1.0 HB2 D:DLE4 3.8 25.3 1.0 CB D:ALA5 3.8 19.9 1.0 HB3 D:ALA5 3.9 29.9 1.0 CA D:ALA5 3.9 16.8 1.0 O D:ALA5 4.1 18.4 1.0 HD23 B:DLE4 4.2 41.7 1.0 HD12 D:DLE4 4.2 41.7 1.0 CB D:DLE4 4.3 21.1 1.0 CD1 D:DLE4 4.4 27.8 1.0 CD2 B:DLE4 4.4 27.8 1.0 C D:ALA5 4.5 15.6 1.0 O D:ALA3 4.6 17.4 1.0 HD12 B:DLE4 4.6 32.7 1.0 HB2 D:ALA5 4.7 29.9 1.0 HA D:ALA5 4.8 20.2 1.0 N D:DLE4 4.8 15.6 1.0 O D:DLE4 5.0 20.8 1.0 HD21 B:DLE4 5.0 41.7 1.0

B.M.Burkhart, N.Li, D.A.Langs, W.A.Pangborn, W.L.Duax. The Conducting Form of Gramicidin A Is A Right-Handed Double-Stranded Double Helix. Proc.Natl.Acad.Sci.Usa V. 95 12950 1998.
ISSN: ISSN 0027-8424
PubMed: 9789021
DOI: 10.1073/PNAS.95.22.12950