Chlorine in PDB 6s6c: Ground State Structure of Archaerhodopsin-3 at 100K

The structure of Ground State Structure of Archaerhodopsin-3 at 100K, PDB code: 6s6c was solved by I.Moraes, P.J.Judge, D.Axford, T.O.C.Kwan, J.F.Bada Juarez, J.Vinals, A.Watts, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.10 / 1.07
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.669, 47.357, 104.193, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 17

The structure of Ground State 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 Ground State Structure of Archaerhodopsin-3 at 100K (pdb code 6s6c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Ground State Structure of Archaerhodopsin-3 at 100K, PDB code: 6s6c:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Ground State 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 Ground State Structure of Archaerhodopsin-3 at 100K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl715 b:16.0 occ:0.90 H A:ALA8 2.2 15.7 1.0 H A:ILE213 2.3 13.1 1.0 H A:GLY212 2.6 14.0 1.0 HA3 A:GLY210 2.9 16.5 1.0 HA A:PCA7 2.9 19.6 1.0 HG13 A:ILE213 3.1 16.9 1.0 N A:ALA8 3.2 15.5 1.0 HA3 A:GLY212 3.2 13.7 1.0 N A:GLY212 3.3 13.8 1.0 O A:HOH635 3.3 27.7 1.0 N A:ILE213 3.3 13.0 1.0 HB3 A:ALA8 3.4 17.5 1.0 C A:GLY210 3.4 14.5 1.0 CA A:GLY210 3.5 16.9 1.0 H A:GLY210 3.5 17.6 1.0 HB2 A:ALA8 3.6 17.3 1.0 CA A:GLY212 3.6 13.9 1.0 O A:GLY210 3.7 15.0 1.0 CA A:PCA7 3.7 19.9 1.0 HB A:ILE213 3.8 15.4 1.0 N A:LEU211 3.8 15.0 1.0 CB A:ALA8 3.8 17.7 1.0 N A:GLY210 3.9 17.2 1.0 H A:LEU211 3.9 14.7 1.0 CG1 A:ILE213 3.9 17.0 1.0 HB2 A:PCA7 4.0 19.8 0.8 C A:PCA7 4.0 17.7 1.0 C A:GLY212 4.0 13.2 1.0 CA A:ALA8 4.1 15.4 1.0 HD12 A:ILE213 4.2 18.5 1.0 CB A:ILE213 4.2 15.4 1.0 C A:LEU211 4.3 12.9 1.0 O A:HOH639 4.3 35.5 1.0 HA2 A:GLY210 4.3 16.9 1.0 CA A:ILE213 4.4 13.5 1.0 H A:GLU214 4.4 12.8 1.0 CB A:PCA7 4.4 20.3 1.0 CD1 A:ILE213 4.5 18.9 1.0 HD11 A:ILE213 4.5 18.6 1.0 HA2 A:GLY212 4.6 13.8 1.0 CA A:LEU211 4.7 13.9 1.0 HG12 A:ILE213 4.7 17.0 1.0 HB1 A:ALA8 4.7 17.2 1.0 HA A:ALA8 4.8 15.3 1.0 O A:ALA8 4.9 15.4 1.0 N A:PCA7 4.9 21.5 0.8 HA A:ILE213 5.0 13.5 1.0 HB3 A:PCA7 5.0 20.2 1.0

Chlorine binding site 2 out of 3 in the Ground State 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 Ground State Structure of Archaerhodopsin-3 at 100K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl716 b:19.0 occ:0.84 H A:LYS47 2.4 15.0 1.0 HG3 A:LYS47 2.7 30.8 0.0 HA A:ASP46 3.0 14.5 1.0 O A:HOH586 3.1 14.9 1.0 N A:LYS47 3.3 14.9 1.0 O A:HOH520 3.3 15.2 1.0 CG A:LYS47 3.5 24.7 1.0 HB2 A:LYS47 3.6 18.7 1.0 CA A:ASP46 3.9 14.7 1.0 CB A:LYS47 4.0 18.3 1.0 C A:ASP46 4.1 13.8 1.0 OD1 A:ASP46 4.1 14.2 1.0 CA A:LYS47 4.2 15.8 1.0 HG2 A:LYS47 4.3 22.7 1.0 O A:THR45 4.4 23.8 1.0 CG A:ASP46 4.4 13.9 1.0 O A:HOH629 4.5 19.1 1.0 CB A:ASP46 4.7 13.6 1.0 H A:ASP48 4.7 13.8 1.0 HA A:LYS47 4.7 15.7 1.0 N A:ASP46 4.8 16.7 1.0 HB3 A:LYS47 4.9 18.4 1.0 HB2 A:ASP46 5.0 13.7 1.0 C A:THR45 5.0 18.8 1.0

Chlorine binding site 3 out of 3 in the Ground State 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 Ground State Structure of Archaerhodopsin-3 at 100K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl717 b:27.3 occ:0.80 H A:THR45 2.2 24.0 1.0 H A:ASP46 2.2 16.8 1.0 HG1 A:THR45 2.8 37.9 0.0 HG13 A:VAL44 2.8 28.4 1.0 HA A:VAL44 3.1 25.6 1.0 HB2 A:ASP46 3.2 13.7 1.0 N A:THR45 3.2 23.9 1.0 N A:ASP46 3.2 16.7 1.0 HB3 A:ASP46 3.4 13.7 1.0 HD22 A:LEU240 3.6 14.5 1.0 OG1 A:THR45 3.6 23.2 0.5 CB A:ASP46 3.7 13.6 1.0 CG1 A:VAL44 3.8 28.7 1.0 CA A:VAL44 3.9 25.5 1.0 C A:VAL44 4.0 25.0 1.0 CA A:THR45 4.1 23.7 1.0 CA A:ASP46 4.1 14.7 1.0 HB3 A:ALA49 4.1 12.8 1.0 C A:THR45 4.1 18.8 1.0 HD21 A:LEU240 4.2 14.8 1.0 CD2 A:LEU240 4.2 14.7 1.0 HD23 A:LEU240 4.2 14.3 1.0 HG11 A:VAL44 4.3 28.4 1.0 HG21 A:VAL44 4.3 28.2 1.0 HG12 A:VAL44 4.3 28.6 1.0 CB A:VAL44 4.3 27.4 1.0 CB A:THR45 4.4 26.4 1.0 HA A:ASP46 4.6 14.5 1.0 HG23 A:THR45 4.7 28.4 1.0 O A:GLY43 4.7 37.8 1.0 HB2 A:ALA49 4.8 12.8 1.0 CB A:ALA49 4.8 12.8 1.0 CG2 A:VAL44 4.9 28.3 1.0 HB1 A:ALA49 4.9 12.7 1.0 HA A:THR45 4.9 23.4 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, T.O.C.Kwan, R.Reis, A.M.Orville, A.Watts, I.Moraes. Structure of the Archaerhodopsin-3 at 100K To Be Published.