Chlorine in PDB 3uzc: Thermostabilised Adenosine A2A Receptor in Complex with 4-(3-Amino-5- Phenyl-1,2,4-Triazin-6-Yl)-2-Chlorophenol

The structure of Thermostabilised Adenosine A2A Receptor in Complex with 4-(3-Amino-5- Phenyl-1,2,4-Triazin-6-Yl)-2-Chlorophenol, PDB code: 3uzc was solved by M.Congreve, S.P.Andrews, A.S.Dore, K.Hollenstein, E.Hurrell, C.J.Langmead, J.S.Mason, I.W.Ng, A.Zhukov, M.Weir, F.H.Marshall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.80 / 3.34
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	110.700, 112.064, 126.900, 90.00, 90.00, 90.00
R / Rfree (%)	28.2 / 29

The binding sites of Chlorine atom in the Thermostabilised Adenosine A2A Receptor in Complex with 4-(3-Amino-5- Phenyl-1,2,4-Triazin-6-Yl)-2-Chlorophenol (pdb code 3uzc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Thermostabilised Adenosine A2A Receptor in Complex with 4-(3-Amino-5- Phenyl-1,2,4-Triazin-6-Yl)-2-Chlorophenol, PDB code: 3uzc:

Chlorine binding site 1 out of 1 in the Thermostabilised Adenosine A2A Receptor in Complex with 4-(3-Amino-5- Phenyl-1,2,4-Triazin-6-Yl)-2-Chlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thermostabilised Adenosine A2A Receptor in Complex with 4-(3-Amino-5- Phenyl-1,2,4-Triazin-6-Yl)-2-Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl330 b:0.9 occ:1.00 CL1 A:T4E330 0.0 0.9 1.0 C9 A:T4E330 1.7 0.0 1.0 C8 A:T4E330 2.7 0.6 1.0 C10 A:T4E330 2.7 0.7 1.0 O1 A:T4E330 3.0 0.9 1.0 NE2 A:HIS278 3.1 0.1 1.0 CD2 A:HIS278 3.5 1.0 1.0 CB A:ALA277 3.5 0.3 1.0 O A:ILE274 3.6 1.0 1.0 CG2 A:ILE274 3.7 98.5 1.0 CE1 A:HIS278 3.9 0.9 1.0 CD2 A:LEU249 4.0 74.2 1.0 C11 A:T4E330 4.0 0.1 1.0 C7 A:T4E330 4.0 0.8 1.0 CG2 A:VAL84 4.2 0.4 1.0 CA A:ILE274 4.2 0.3 1.0 CH2 A:TRP246 4.3 0.6 1.0 C A:ILE274 4.3 0.7 1.0 CG A:HIS278 4.4 0.8 1.0 CZ3 A:TRP246 4.4 0.3 1.0 CB A:ILE274 4.5 0.2 1.0 C12 A:T4E330 4.5 0.0 1.0 ND1 A:HIS278 4.6 0.6 1.0 CA A:ALA277 4.7 0.1 1.0 N A:HIS278 4.8 0.5 1.0 C A:ALA277 4.9 0.5 1.0 C18 A:T4E330 5.0 0.3 1.0

M.Congreve, S.P.Andrews, A.S.Dore, K.Hollenstein, E.Hurrell, C.J.Langmead, J.S.Mason, I.W.Ng, B.Tehan, A.Zhukov, M.Weir, F.H.Marshall. Discovery of 1,2,4-Triazine Derivatives As Adenosine A(2A) Antagonists Using Structure Based Drug Design J.Med.Chem. V. 55 1898 2012.
ISSN: ISSN 0022-2623
PubMed: 22220592
DOI: 10.1021/JM201376W