Iodine in PDB 5jtb: Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions

The structure of Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions, PDB code: 5jtb was solved by I.Melnikov, V.Polovinkin, M.Shevtsov, V.Borshchevskiy, V.Cherezov, A.Popov, V.Gordeliy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.90 / 2.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.648, 179.793, 139.810, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 29.4

The binding sites of Iodine atom in the Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions (pdb code 5jtb). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions, PDB code: 5jtb:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:I1205 b:44.6 occ:0.40 CB A:PRO1 4.1 43.2 1.0 CD A:PRO2 4.4 41.8 1.0 CA A:PRO1 4.6 42.7 1.0 CG A:PRO1 4.9 43.5 1.0

Iodine binding site 2 out of 6 in the Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:I1206 b:40.1 occ:0.40 NZ A:LYS301 3.1 46.4 0.0 CD A:LYS301 3.4 43.9 0.0 CE A:LYS301 3.8 45.8 0.0 CB A:ASN34 4.2 32.3 1.0 CG A:ASN34 4.3 33.1 1.0 CG2 A:THR298 4.3 34.1 1.0 CA A:ASN34 4.4 32.0 1.0 OD1 A:ASN34 4.5 33.4 1.0 ND2 A:ASN34 4.7 33.6 1.0 N A:ASN34 4.7 31.7 1.0 CG A:LYS301 4.7 43.9 1.0 C A:LEU33 4.8 31.9 1.0 O A:LEU33 4.8 32.4 1.0 CB A:LEU33 4.9 32.4 1.0

Iodine binding site 3 out of 6 in the Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:I1207 b:36.1 occ:0.50 CA A:GLY142 4.3 68.0 1.0 C24 A:OLC1219 4.3 62.2 1.0 O25 A:OLC1219 4.5 62.1 1.0 O A:LEU141 4.7 77.1 1.0 N A:GLY142 5.0 68.7 1.0

Iodine binding site 4 out of 6 in the Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:I1208 b:44.5 occ:0.50 NE A:ARG206 3.4 44.4 1.0 NH1 A:ARG206 3.5 42.6 1.0 NE2 A:GLN207 3.6 40.9 1.0 CD A:ARG107 3.8 39.5 1.0 NE A:ARG107 3.8 41.3 1.0 CZ A:ARG206 3.9 43.7 1.0 CB A:ALA203 4.0 32.8 1.0 CA A:ALA203 4.1 33.2 1.0 CZ A:ARG107 4.1 42.9 1.0 O A:ALA203 4.2 34.1 1.0 CG A:GLN207 4.3 41.6 1.0 NH2 A:ARG107 4.3 43.4 1.0 CD A:GLN207 4.5 41.1 1.0 CD A:ARG206 4.5 45.5 1.0 C A:ALA203 4.6 33.2 1.0 CG A:ARG206 4.7 44.1 1.0 NH1 A:ARG107 4.7 44.4 1.0 CB A:ARG206 4.9 42.0 1.0

Iodine binding site 5 out of 6 in the Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:I1209 b:39.7 occ:0.50 N A:LEU110 3.5 43.5 1.0 CB A:LEU110 3.6 46.0 1.0 C A:ILE108 3.8 37.4 1.0 CA A:ILE108 3.8 37.5 1.0 CD1 A:LEU110 3.9 49.2 1.0 CG A:LEU110 3.9 47.6 1.0 N A:PRO109 3.9 41.7 1.0 CD A:PRO109 4.0 43.2 1.0 CA A:LEU110 4.0 44.3 1.0 N A:ARG111 4.2 43.8 1.0 CB A:ILE108 4.2 38.4 1.0 CG A:ARG111 4.3 47.3 1.0 O A:ILE108 4.3 37.7 1.0 CG2 A:ILE108 4.4 39.3 1.0 C A:LEU110 4.6 43.6 1.0 CG A:PRO109 4.6 43.7 1.0 C A:PRO109 4.6 42.0 1.0 NH1 A:ARG111 4.6 54.4 1.0 CA A:PRO109 4.8 41.6 1.0 CZ A:ARG111 4.8 53.4 1.0 O A:ARG107 4.8 37.1 1.0 CB A:ARG111 4.9 45.1 1.0

Iodine binding site 6 out of 6 in the Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of the Chimeric Protein of A2AAR-Bril with Bound Iodide Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:I1210 b:61.8 occ:0.40 CG A:GLN226 3.9 50.4 1.0 CG1 A:VAL229 3.9 40.4 1.0 CG2 A:VAL229 4.0 40.3 1.0 CB A:VAL229 4.1 40.4 1.0 CD1 A:LEU208 4.4 41.1 1.0 CA A:GLN226 4.5 47.3 1.0 CB A:GLN226 4.6 49.2 1.0 NE2 A:GLN226 4.7 53.4 1.0 CD A:GLN226 4.9 52.5 1.0

I.Melnikov, V.Polovinkin, K.Kovalev, I.Gushchin, M.Shevtsov, V.Shevchenko, A.Mishin, A.Alekseev, F.Rodriguez-Valera, V.Borshchevskiy, V.Cherezov, G.A.Leonard, V.Gordeliy, A.Popov. Fast Iodide-Sad Phasing For High-Throughput Membrane Protein Structure Determination. Sci Adv V. 3 02952 2017.
ISSN: ESSN 2375-2548
PubMed: 28508075
DOI: 10.1126/SCIADV.1602952