Chlorine in PDB 5om1: Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 2.1A Obtained From in Meso Soaking Experiments (1 Hour Soak).

The structure of Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 2.1A Obtained From in Meso Soaking Experiments (1 Hour Soak)., PDB code: 5om1 was solved by P.Rucktooa, R.K.Y.Cheng, E.Segala, T.Geng, J.C.Errey, G.A.Brown, R.Cooke, F.H.Marshall, A.S.Dore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.83 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.537, 179.854, 140.323, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 21

The structure of Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 2.1A Obtained From in Meso Soaking Experiments (1 Hour Soak). also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 2.1A Obtained From in Meso Soaking Experiments (1 Hour Soak). (pdb code 5om1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 2.1A Obtained From in Meso Soaking Experiments (1 Hour Soak)., PDB code: 5om1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 2.1A Obtained From in Meso Soaking Experiments (1 Hour Soak).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 2.1A Obtained From in Meso Soaking Experiments (1 Hour Soak). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:20.1 occ:1.00 CL1 A:T4E1201 0.0 20.1 1.0 C9 A:T4E1201 1.8 19.1 1.0 C8 A:T4E1201 2.7 19.2 1.0 C10 A:T4E1201 2.7 19.6 1.0 O1 A:T4E1201 3.0 20.2 1.0 NE2 A:HIS278 3.4 17.5 1.0 CH2 A:TRP246 3.6 17.4 1.0 CZ3 A:TRP246 3.7 15.6 1.0 CD2 A:HIS278 3.7 17.8 1.0 CD1 A:LEU249 3.8 19.8 1.0 CB A:ALA277 3.9 13.5 1.0 C11 A:T4E1201 4.0 18.6 1.0 C7 A:T4E1201 4.0 19.7 1.0 CG2 A:ILE274 4.1 17.1 1.0 CG2 A:VAL84 4.1 15.6 1.0 CE1 A:HIS278 4.2 18.8 1.0 O A:ILE274 4.2 18.4 1.0 CA A:ILE274 4.5 19.1 1.0 C12 A:T4E1201 4.5 18.1 1.0 CB A:ILE274 4.6 19.3 1.0 CZ2 A:TRP246 4.7 19.1 1.0 CG1 A:ILE274 4.7 19.1 1.0 CG A:HIS278 4.7 17.4 1.0 CE3 A:TRP246 4.8 15.1 1.0 C18 A:T4E1201 4.8 17.4 1.0 C A:ILE274 4.8 18.2 1.0 CG1 A:VAL84 4.8 16.8 1.0 ND1 A:HIS278 4.9 17.7 1.0 C17 A:T4E1201 5.0 17.6 1.0

Chlorine binding site 2 out of 2 in the Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 2.1A Obtained From in Meso Soaking Experiments (1 Hour Soak).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the A2A-STAR2-BRIL562-Compound 4E Complex at 2.1A Obtained From in Meso Soaking Experiments (1 Hour Soak). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1233 b:73.3 occ:1.00 O A:ARG291 3.2 43.4 1.0 N A:ARG293 3.3 44.4 1.0 CA A:ILE292 3.7 40.1 1.0 C A:ILE292 4.0 41.0 1.0 O A:HOH1417 4.0 57.9 1.0 CB A:ARG293 4.0 54.3 1.0 C A:ARG291 4.1 42.3 1.0 NH1 A:ARG293 4.2 79.5 1.0 CA A:ARG293 4.3 47.4 1.0 CE1 A:HIS230 4.3 53.3 1.0 N A:ILE292 4.3 40.6 1.0 ND1 A:HIS230 4.4 53.1 1.0 O A:HOH1335 4.6 54.0 1.0 CG2 A:ILE292 4.7 39.6 1.0 CB A:ILE292 4.7 39.6 1.0 CZ A:ARG293 5.0 78.3 1.0

P.Rucktooa, R.K.Y.Cheng, E.Segala, T.Geng, J.C.Errey, G.A.Brown, R.M.Cooke, F.H.Marshall, A.S.Dore. Towards High Throughput Gpcr Crystallography: in Meso Soaking of Adenosine A2A Receptor Crystals. Sci Rep V. 8 41 2018.
ISSN: ESSN 2045-2322
PubMed: 29311713
DOI: 10.1038/S41598-017-18570-W