Chlorine in PDB 7zy3: Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation

The structure of Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation, PDB code: 7zy3 was solved by T.O.C.Kwan, P.J.Judge, I.Moraes, A.Watts, D.Axford, J.F.Bada Juarez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.15 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.2, 48.3, 104.7, 90, 90, 90
R / Rfree (%)	16.5 / 18.2

The structure of Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation (pdb code 7zy3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation, PDB code: 7zy3:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl716 b:37.1 occ:0.80 H A:LYS47 2.5 39.6 1.0 HG3 A:LYS47 2.9 65.7 1.0 HA A:ASP46 3.0 40.5 1.0 O A:HOH575 3.0 33.6 1.0 O A:HOH586 3.2 31.1 1.0 N A:LYS47 3.3 33.0 1.0 CG A:LYS47 3.6 54.7 1.0 HB2 A:LYS47 3.7 41.3 1.0 CA A:ASP46 3.9 33.7 1.0 OD2 A:ASP46 4.0 33.9 1.0 CB A:LYS47 4.0 34.4 1.0 C A:ASP46 4.1 34.2 1.0 O A:HOH629 4.2 38.9 1.0 O A:THR45 4.3 40.8 1.0 CA A:LYS47 4.3 33.1 1.0 CG A:ASP46 4.4 32.1 1.0 HG2 A:LYS47 4.5 65.7 1.0 CB A:ASP46 4.6 27.6 1.0 N A:ASP46 4.8 33.6 1.0 HA A:LYS47 4.8 39.8 1.0 HB2 A:ASP46 4.8 33.1 1.0 H A:ASP48 4.9 32.5 1.0 C A:THR45 4.9 40.5 1.0 HB3 A:LYS47 5.0 41.3 1.0

Chlorine binding site 2 out of 3 in the Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl718 b:30.9 occ:1.00 H A:ALA8 2.4 34.4 1.0 H A:ILE213 2.6 32.4 1.0 H A:GLY212 2.7 34.3 1.0 HA3 A:GLY210 2.8 39.0 1.0 HA A:PCA7 3.0 47.1 1.0 HG13 A:ILE213 3.2 40.8 1.0 N A:ALA8 3.2 28.6 1.0 HA3 A:GLY212 3.2 34.2 1.0 N A:GLY212 3.2 28.6 1.0 HB3 A:ALA8 3.4 36.9 1.0 N A:ILE213 3.4 27.0 1.0 O A:HOH635 3.4 43.8 1.0 H A:GLY210 3.4 39.5 1.0 HB2 A:PCA7 3.5 41.6 1.0 CA A:GLY210 3.5 32.5 1.0 C A:GLY210 3.5 36.2 1.0 CA A:GLY212 3.6 28.5 1.0 HB2 A:ALA8 3.6 36.9 1.0 CA A:PCA7 3.7 39.2 1.0 N A:LEU211 3.8 26.5 1.0 H A:LEU211 3.8 31.8 1.0 O A:GLY210 3.8 27.9 1.0 CB A:ALA8 3.9 30.7 1.0 N A:GLY210 3.9 32.9 1.0 HB A:ILE213 3.9 37.8 1.0 C A:PCA7 4.0 30.0 1.0 C A:GLY212 4.0 30.1 1.0 CB A:PCA7 4.0 34.7 1.0 CG1 A:ILE213 4.0 34.0 1.0 HD11 A:ILE213 4.1 45.3 1.0 CA A:ALA8 4.2 27.9 1.0 HB3 A:PCA7 4.2 41.6 1.0 C A:LEU211 4.3 25.5 1.0 HA2 A:GLY210 4.3 39.0 1.0 CB A:ILE213 4.3 31.5 1.0 HD12 A:ILE213 4.4 45.3 1.0 CD1 A:ILE213 4.4 37.8 1.0 CA A:ILE213 4.5 26.6 1.0 HA2 A:GLY212 4.5 34.2 1.0 O A:HOH639 4.5 61.2 1.0 CA A:LEU211 4.6 26.3 1.0 H A:GLU214 4.6 29.2 1.0 HG13 A:VAL209 4.7 57.7 1.0 HG12 A:ILE213 4.8 40.8 1.0 HB1 A:ALA8 4.8 36.9 1.0 HA A:ALA8 4.8 33.5 1.0 O A:ALA8 4.9 31.1 1.0 N A:PCA7 5.0 45.0 1.0

Chlorine binding site 3 out of 3 in the Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Room Temperature Structure of Archaerhodopsin-3 Obtained 110 Ns After Photoexcitation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl717 b:55.6 occ:1.00 H A:THR45 2.3 45.4 1.0 H A:ASP46 2.3 40.3 1.0 HG13 A:VAL44 3.0 51.6 1.0 HG1 A:THR45 3.1 56.8 1.0 HB2 A:ASP46 3.2 33.1 1.0 N A:THR45 3.2 37.9 1.0 HA A:VAL44 3.2 59.5 1.0 N A:ASP46 3.2 33.6 1.0 HB3 A:ASP46 3.4 33.1 1.0 CB A:ASP46 3.7 27.6 1.0 OG1 A:THR45 3.7 47.3 1.0 HD22 A:LEU240 3.9 42.5 1.0 CG1 A:VAL44 3.9 43.0 1.0 CA A:VAL44 3.9 49.5 1.0 C A:VAL44 4.0 41.0 1.0 CA A:THR45 4.0 34.6 1.0 CA A:ASP46 4.0 33.7 1.0 C A:THR45 4.1 40.5 1.0 HG11 A:VAL44 4.1 51.6 1.0 HD21 A:LEU240 4.2 42.5 1.0 HG21 A:VAL44 4.3 58.8 1.0 CD2 A:LEU240 4.3 35.4 1.0 HB3 A:ALA49 4.3 34.6 1.0 HD23 A:LEU240 4.4 42.5 1.0 CB A:VAL44 4.4 47.5 1.0 CB A:THR45 4.5 42.0 1.0 HG12 A:VAL44 4.5 51.6 1.0 HA A:ASP46 4.6 40.5 1.0 HG23 A:THR45 4.8 65.9 1.0 O A:GLY43 4.8 63.4 1.0 HB2 A:ALA49 4.9 34.6 1.0 HA A:THR45 4.9 41.5 1.0 CG2 A:VAL44 4.9 49.0 1.0 CB A:ALA49 5.0 28.8 1.0

J.Birch, T.O.C.Kwan, P.J.Judge, D.Axford, J.F.Bada Juarez, P.Aller, A.Butryn, R.I.Reis, J.Vinals, E.Nango, R.Tanaka, K.Tono, Y.Joti, T.Tanaka, S.Owada, M.Sugahara, S.Iwata, R.L.Owen, A.M.Orville, A.Watts, I.Moraes. Vials: Versatile Approach to High-Density Microcrystals in Lipidic-Phase For Serial Crystallography To Be Published.