Chlorine in PDB 6gux: Dark-Adapted Structure of Archaerhodopsin-3 at 100K

The structure of Dark-Adapted Structure of Archaerhodopsin-3 at 100K, PDB code: 6gux was solved by I.Moraes, P.J.Judge, J.F.Bada Juarez, J.Vinals, D.Axford, A.Watts, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.29 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.701, 47.525, 104.421, 90.00, 90.00, 90.00
R / Rfree (%)	14 / 17.2

The structure of Dark-Adapted Structure of Archaerhodopsin-3 at 100K also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Dark-Adapted Structure of Archaerhodopsin-3 at 100K (pdb code 6gux). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Dark-Adapted Structure of Archaerhodopsin-3 at 100K, PDB code: 6gux:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Dark-Adapted Structure of Archaerhodopsin-3 at 100K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dark-Adapted Structure of Archaerhodopsin-3 at 100K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl715 b:16.3 occ:1.00 H A:ALA8 2.2 14.0 1.0 H A:ILE213 2.3 12.1 1.0 H A:GLY212 2.5 13.2 1.0 HA3 A:GLY210 2.8 14.9 1.0 HA A:PCA7 3.0 19.1 1.0 HG13 A:ILE213 3.1 15.8 1.0 N A:ALA8 3.2 13.6 1.0 N A:GLY212 3.3 13.4 1.0 HA3 A:GLY212 3.3 13.2 1.0 O A:HOH635 3.3 25.6 1.0 N A:ILE213 3.3 12.0 1.0 HB3 A:ALA8 3.4 15.4 1.0 C A:GLY210 3.4 13.1 1.0 CA A:GLY210 3.4 14.9 1.0 H A:GLY210 3.5 16.1 1.0 HB2 A:ALA8 3.6 15.2 1.0 CA A:GLY212 3.7 13.2 1.0 O A:GLY210 3.7 14.2 1.0 HB A:ILE213 3.8 14.2 1.0 CA A:PCA7 3.8 19.3 1.0 N A:LEU211 3.8 13.4 1.0 CB A:ALA8 3.8 15.4 1.0 N A:GLY210 3.9 16.1 1.0 H A:LEU211 3.9 13.2 1.0 CG1 A:ILE213 4.0 15.8 1.0 HB2 A:PCA7 4.0 19.1 1.0 C A:GLY212 4.0 11.7 1.0 C A:PCA7 4.0 16.6 1.0 CA A:ALA8 4.2 13.9 1.0 O A:HOH639 4.2 42.5 1.0 CB A:ILE213 4.2 14.2 1.0 HD12 A:ILE213 4.2 17.7 1.0 HA2 A:GLY210 4.3 15.0 1.0 C A:LEU211 4.3 12.6 1.0 CA A:ILE213 4.4 12.1 1.0 H A:GLU214 4.4 11.7 1.0 CB A:PCA7 4.5 19.6 1.0 CD1 A:ILE213 4.5 18.0 1.0 HD11 A:ILE213 4.5 17.8 1.0 HA2 A:GLY212 4.6 13.0 1.0 CA A:LEU211 4.7 12.7 1.0 HG12 A:ILE213 4.7 15.8 1.0 HB1 A:ALA8 4.8 15.0 1.0 HA A:ALA8 4.8 13.8 1.0 O A:ALA8 4.9 14.6 1.0 HA A:ILE213 5.0 12.0 1.0 N A:PCA7 5.0 22.6 1.0 HB3 A:PCA7 5.0 19.6 1.0

Chlorine binding site 2 out of 3 in the Dark-Adapted Structure of Archaerhodopsin-3 at 100K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dark-Adapted Structure of Archaerhodopsin-3 at 100K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl716 b:19.0 occ:0.90 H A:LYS47 2.4 14.6 1.0 HG3 A:LYS47 2.7 26.8 0.0 HA A:ASP46 3.0 14.4 1.0 O A:HOH586 3.1 15.3 1.0 N A:LYS47 3.3 14.8 1.0 O A:HOH520 3.4 15.6 1.0 CG A:LYS47 3.5 27.8 1.0 HB2 A:LYS47 3.6 19.7 1.0 CA A:ASP46 3.9 14.4 1.0 CB A:LYS47 4.0 19.3 1.0 C A:ASP46 4.1 13.7 1.0 OD1 A:ASP46 4.1 13.5 1.0 CA A:LYS47 4.3 15.4 1.0 HG2 A:LYS47 4.3 24.9 1.0 O A:THR45 4.4 21.5 1.0 CG A:ASP46 4.5 12.8 1.0 O A:HOH629 4.5 20.5 1.0 CB A:ASP46 4.7 13.8 1.0 H A:ASP48 4.7 12.9 1.0 HA A:LYS47 4.8 15.5 1.0 N A:ASP46 4.9 16.5 1.0 HB3 A:LYS47 4.9 19.3 1.0 HB2 A:ASP46 5.0 13.8 1.0

Chlorine binding site 3 out of 3 in the Dark-Adapted Structure of Archaerhodopsin-3 at 100K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Dark-Adapted Structure of Archaerhodopsin-3 at 100K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl717 b:29.8 occ:1.00 H A:THR45 2.1 21.6 1.0 H A:ASP46 2.2 16.6 1.0 HG13 A:VAL44 2.8 25.0 1.0 N A:THR45 3.1 21.9 1.0 HA A:VAL44 3.2 22.7 1.0 N A:ASP46 3.2 16.5 1.0 HB2 A:ASP46 3.2 13.8 1.0 HB3 A:ASP46 3.4 13.7 1.0 HD22 A:LEU240 3.7 14.3 1.0 CB A:ASP46 3.7 13.8 1.0 OG1 A:THR45 3.7 29.0 1.0 CG1 A:VAL44 3.8 25.4 1.0 CA A:VAL44 3.9 22.5 1.0 C A:VAL44 4.0 21.3 1.0 CA A:THR45 4.0 22.0 1.0 CA A:ASP46 4.0 14.4 1.0 C A:THR45 4.1 18.2 1.0 HB3 A:ALA49 4.1 11.8 1.0 HD21 A:LEU240 4.2 14.2 1.0 HG11 A:VAL44 4.2 25.2 1.0 HG12 A:VAL44 4.3 25.2 1.0 CD2 A:LEU240 4.3 14.2 1.0 HD23 A:LEU240 4.3 13.6 1.0 HG21 A:VAL44 4.3 25.6 1.0 HG1 A:THR45 4.3 30.1 0.0 CB A:VAL44 4.3 23.5 1.0 CB A:THR45 4.5 26.9 1.0 HA A:ASP46 4.6 14.4 1.0 HG23 A:THR45 4.7 30.4 1.0 O A:GLY43 4.8 41.9 1.0 CB A:ALA49 4.8 11.8 1.0 HB2 A:ALA49 4.8 11.7 1.0 CG2 A:VAL44 4.8 25.8 1.0 HA A:THR45 4.9 22.2 1.0 HB1 A:ALA49 4.9 11.6 1.0

J.F.Bada Juarez, P.J.Judge, J.Vinals, D.Axford, J.Birch, P.Aller, A.Butryn, R.L.Owen, D.A.Sherrell, J.H.Beale, A.M.Orville, A.Watts, I.Moraes. Structure of the Archaerhodopsin-3 at 100K To Be Published.