Bromine in PDB 5xra: Crystal Structure of the Human CB1 in Complex with Agonist AM11542

The structure of Crystal Structure of the Human CB1 in Complex with Agonist AM11542, PDB code: 5xra was solved by T.Hua, K.Vemuri, P.S.Nikas, R.B.Laprairie, Y.Wu, L.Qu, M.Pu, A.Korde, J.Shan, J.H.Ho, G.W.Han, K.Ding, X.Li, H.Liu, M.A.Hanson, S.Zhao, L.M.Bohn, A.Makriyannis, R.C.Stevens, Z.J.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.91 / 2.80
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	66.050, 75.870, 138.900, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 25.2

The binding sites of Bromine atom in the Crystal Structure of the Human CB1 in Complex with Agonist AM11542 (pdb code 5xra). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of the Human CB1 in Complex with Agonist AM11542, PDB code: 5xra:

Bromine binding site 1 out of 1 in the Crystal Structure of the Human CB1 in Complex with Agonist AM11542


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Human CB1 in Complex with Agonist AM11542 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br602 b:87.5 occ:1.00 BR1 A:8D3602 0.0 87.5 1.0 C25 A:8D3602 1.9 84.6 1.0 C24 A:8D3602 2.9 80.5 1.0 C23 A:8D3602 3.3 75.7 1.0 CE2 A:TYR275 3.8 74.3 1.0 CD1 A:LEU276 3.8 67.3 1.0 CG2 A:ILE271 4.0 62.9 1.0 CD2 A:TYR275 4.2 75.4 1.0 CD1 A:ILE271 4.3 61.8 1.0 CG1 A:ILE271 4.4 63.8 1.0 CD2 A:LEU193 4.4 56.2 1.0 CD2 A:PHE268 4.4 70.9 1.0 CG A:PHE268 4.5 70.2 1.0 CE2 A:PHE268 4.6 70.5 1.0 C22 A:8D3602 4.7 70.2 1.0 CB A:LEU276 4.7 71.5 1.0 CA A:LEU276 4.7 72.4 1.0 CB A:ILE271 4.8 65.5 1.0 CD1 A:PHE268 4.8 69.5 1.0 CZ A:TYR275 4.9 72.4 1.0 CG A:LEU276 4.9 70.5 1.0 CZ A:PHE268 4.9 69.1 1.0 CB A:PHE268 5.0 71.1 1.0 CE1 A:PHE268 5.0 68.3 1.0

T.Hua, K.Vemuri, S.P.Nikas, R.B.Laprairie, Y.Wu, L.Qu, M.Pu, A.Korde, S.Jiang, J.H.Ho, G.W.Han, K.Ding, X.Li, H.Liu, M.A.Hanson, S.Zhao, L.M.Bohn, A.Makriyannis, R.C.Stevens, Z.J.Liu. Crystal Structures of Agonist-Bound Human Cannabinoid Receptor CB1 Nature V. 547 468 2017.
ISSN: ESSN 1476-4687
PubMed: 28678776
DOI: 10.1038/NATURE23272