Chlorine in PDB 8gng: Crystal Structure of Human Adenosine A2A Receptor in Complex with Istradefylline.

The structure of Crystal Structure of Human Adenosine A2A Receptor in Complex with Istradefylline., PDB code: 8gng was solved by M.Suzuki, J.Saito, H.Miyagi, M.Yasunaga, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.57 / 3.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	74.59, 134.84, 42.15, 97.72, 91.44, 89.38
R / Rfree (%)	21.8 / 27.7

The structure of Crystal Structure of Human Adenosine A2A Receptor in Complex with Istradefylline. also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Adenosine A2A Receptor in Complex with Istradefylline. (pdb code 8gng). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Adenosine A2A Receptor in Complex with Istradefylline., PDB code: 8gng:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Adenosine A2A Receptor in Complex with Istradefylline.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Adenosine A2A Receptor in Complex with Istradefylline. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:48.2 occ:1.00 NH2 A:ARG199 3.0 42.8 1.0 OH A:TYR103 3.2 40.0 1.0 ND2 X:ASN175 3.3 50.0 1.0 CE1 X:PHE257 4.0 54.9 1.0 CB X:ASN175 4.0 48.6 1.0 CG X:ASN175 4.1 49.0 1.0 CZ A:ARG199 4.1 42.7 1.0 CZ A:TYR103 4.2 39.1 1.0 CE1 A:TYR103 4.3 38.7 1.0 CZ X:PHE257 4.4 53.9 1.0 NE A:ARG199 4.5 41.7 1.0 CG1 A:ILE108 4.7 40.5 1.0 CB A:ARG107 4.8 40.7 1.0 CD1 A:ILE108 4.8 39.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Adenosine A2A Receptor in Complex with Istradefylline.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Adenosine A2A Receptor in Complex with Istradefylline. within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl406 b:34.4 occ:1.00 OH X:TYR103 2.8 43.4 1.0 NH2 X:ARG199 3.2 45.7 1.0 ND2 A:ASN175 3.3 48.4 1.0 CZ X:TYR103 3.7 42.4 1.0 CE1 X:TYR103 3.8 42.3 1.0 CE1 A:PHE257 4.1 51.7 1.0 CB A:ASN175 4.1 46.9 1.0 CG A:ASN175 4.2 47.4 1.0 CZ X:ARG199 4.2 45.2 1.0 CZ A:PHE257 4.3 50.6 1.0 CB X:ARG107 4.3 43.1 1.0 NE X:ARG199 4.3 44.0 1.0 NE X:ARG107 4.5 44.5 1.0 CG1 X:ILE108 4.5 45.2 1.0 CD1 X:ILE108 4.6 44.1 1.0 CG X:ARG107 4.8 42.6 1.0 CE2 X:TYR103 4.9 41.6 1.0

Y.Ohno, M.Suzuki, H.Asada, T.Kanda, M.Saki, H.Miyagi, M.Yasunaga, C.Suno, S.Iwata, J.I.Saito, S.Uchida. In Vitro Pharmacological Profile of Kw-6356, A Novel Adenosine A 2A Receptor Antagonist/Inverse Agonist. Mol.Pharmacol. 2023.
ISSN: ESSN 1521-0111
PubMed: 36894319
DOI: 10.1124/MOLPHARM.122.000633