Bromine in PDB 6zis: Crystal Structure of A Cgrp Receptor Ectodomain Heterodimer with Bound High Affinity Inhibitor

The structure of Crystal Structure of A Cgrp Receptor Ectodomain Heterodimer with Bound High Affinity Inhibitor, PDB code: 6zis was solved by S.M.Southall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.62 / 1.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.140, 76.980, 98.260, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 24.4

The binding sites of Bromine atom in the Crystal Structure of A Cgrp Receptor Ectodomain Heterodimer with Bound High Affinity Inhibitor (pdb code 6zis). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of A Cgrp Receptor Ectodomain Heterodimer with Bound High Affinity Inhibitor, PDB code: 6zis:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of A Cgrp Receptor Ectodomain Heterodimer with Bound High Affinity Inhibitor


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 A Cgrp Receptor Ectodomain Heterodimer with Bound High Affinity Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2205 b:32.2 occ:0.55 BR17 A:3N62205 0.0 32.2 0.6 C16 A:3N62205 1.9 29.6 1.0 C15 A:3N62205 2.8 29.0 1.0 C18 A:3N62205 2.9 32.8 1.0 O19 A:3N62205 3.1 33.0 1.0 O A:HOH2324 3.2 41.3 1.0 CB A:ARG2038 3.9 32.7 1.0 CA A:ARG2038 3.9 28.6 1.0 CG A:ARG2038 4.0 28.4 1.0 C14 A:3N62205 4.1 25.8 1.0 C20 A:3N62205 4.2 31.6 1.0 C4 A:3N62205 4.3 26.3 1.0 CD1 A:ILE2041 4.4 26.0 1.0 N A:ARG2038 4.6 30.0 1.0 C22 A:3N62205 4.7 25.0 1.0 CD A:ARG2038 4.8 37.7 1.0 CG2 A:THR2037 5.0 30.2 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of A Cgrp Receptor Ectodomain Heterodimer with Bound High Affinity Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of A Cgrp Receptor Ectodomain Heterodimer with Bound High Affinity Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2205 b:29.3 occ:0.74 BR21 A:3N62205 0.0 29.3 0.7 C20 A:3N62205 1.9 31.6 1.0 C22 A:3N62205 2.8 25.0 1.0 C18 A:3N62205 2.9 32.8 1.0 O19 A:3N62205 3.1 33.0 1.0 O A:ALA1070 3.5 22.6 1.0 C A:ALA1070 3.6 24.3 1.0 O A:HOH2374 3.7 33.2 1.0 CB A:TRP1074 3.7 20.1 1.0 N A:ASP1071 3.7 24.9 1.0 CA A:ASP1071 3.8 25.7 1.0 CB A:ALA1070 3.9 20.8 1.0 C14 A:3N62205 4.1 25.8 1.0 C16 A:3N62205 4.1 29.6 1.0 OD1 A:ASP1071 4.2 37.9 1.0 CG A:TRP1074 4.2 24.5 1.0 C2 A:3N62205 4.3 31.0 1.0 CE A:MET2042 4.3 25.1 1.0 CE3 A:TRP1074 4.3 23.4 1.0 CA A:ALA1070 4.4 20.5 1.0 CD2 A:TRP1074 4.4 25.0 1.0 CZ2 A:TRP1084 4.5 21.8 1.0 CH2 A:TRP1084 4.6 19.3 1.0 CG A:ASP1071 4.6 38.6 1.0 C15 A:3N62205 4.6 29.0 1.0 CB A:ASP1071 4.7 26.2 1.0 CE2 A:TRP1084 4.8 20.3 1.0 C A:ASP1071 5.0 25.6 1.0 CA A:TRP1074 5.0 22.6 1.0

S.J.Bucknell, M.A.Ator, A.J.H.Brown, J.Brown, A.D.Cansfield, J.E.Cansfield, J.A.Christopher, M.Congreve, G.Cseke, F.Deflorian, C.R.Jones, J.S.Mason, M.A.O'brien, G.R.Ott, M.Pickworth, S.M.Southall. Structure-Based Drug Discovery Ofn-((R)-3-(7-Methyl-1H-Indazol-5-Yl)-1-Oxo-1-(((S) -1-Oxo-3-(Piperidin-4-Yl)-1-(4-(Pyridin-4-Yl)Piperazin-1-Yl) Propan-2-Yl)Amino)Propan-2-Yl)-2'-Oxo-1', 2'-Dihydrospiro[Piperidine-4,4'-Pyrido[2,3-D][1, 3]Oxazine]-1-Carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist For Acute Treatment of Migraine. J.Med.Chem. V. 63 7906 2020.
ISSN: ISSN 0022-2623
PubMed: 32558564
DOI: 10.1021/ACS.JMEDCHEM.0C01003