Bromine in PDB 8bhg: Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil

The structure of Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil, PDB code: 8bhg was solved by P.S.Miller, T.M.Malinauskas, K.E.Omari, A.R.Aricescu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.56 / 2.39
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	81.14, 137.637, 113.351, 90, 106.06, 90
R / Rfree (%)	25.7 / 28.4

The binding sites of Bromine atom in the Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil (pdb code 8bhg). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil, PDB code: 8bhg:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:100.7 occ:1.00 BR A:QMU501 0.0 100.7 1.0 C18 A:QMU501 1.9 50.8 1.0 C17 A:QMU501 2.8 46.5 1.0 C12 A:QMU501 2.9 52.8 1.0 H19 A:QMU501 2.9 58.2 1.0 O2 A:QMU501 2.9 55.9 1.0 HG21 A:THR208 3.0 85.6 1.0 C11 A:QMU501 3.1 56.4 1.0 HD2 A:HIS105 3.3 57.7 1.0 NE2 A:HIS105 3.8 49.9 1.0 CD2 A:HIS105 3.8 49.5 1.0 CG2 A:THR208 3.9 69.4 1.0 HG23 A:THR208 3.9 85.6 1.0 HG21 A:ILE215 4.1 63.5 1.0 C16 A:QMU501 4.1 46.5 1.0 C13 A:QMU501 4.2 46.6 1.0 N A:QMU501 4.2 54.3 1.0 HB2 A:TYR213 4.2 58.1 1.0 HG22 A:THR208 4.3 85.6 1.0 HB A:ILE206 4.3 74.7 1.0 HG21 A:ILE206 4.3 72.0 1.0 HG22 A:ILE206 4.4 72.0 1.0 HD1 A:TYR213 4.4 63.4 1.0 HG1 A:THR208 4.5 88.1 1.0 H14 A:QMU501 4.6 73.0 1.0 HG23 A:ILE215 4.6 63.5 1.0 C15 A:QMU501 4.7 45.8 1.0 CG2 A:ILE215 4.7 52.1 1.0 CG2 A:ILE206 4.7 58.0 1.0 HZ A:PHE103 4.8 59.2 1.0 HG22 A:ILE215 4.8 63.5 1.0 CD1 A:TYR213 4.8 51.6 1.0 H9 A:QMU501 4.9 67.5 1.0 H18 A:QMU501 5.0 58.2 1.0 CB A:THR208 5.0 69.3 1.0 HE2 E:PHE68 5.0 67.5 1.0

Bromine binding site 2 out of 5 in the Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:126.7 occ:1.00 BR B:QMU501 0.0 126.7 1.0 C18 B:QMU501 1.9 63.3 1.0 C17 B:QMU501 2.8 58.2 1.0 C12 B:QMU501 2.9 58.8 1.0 H19 B:QMU501 2.9 72.2 1.0 HG21 B:THR215 3.0 86.7 1.0 O2 B:QMU501 3.0 70.2 1.0 C11 B:QMU501 3.1 64.0 1.0 HD2 B:ARG114 3.2 73.3 1.0 HE B:ARG114 3.7 78.4 1.0 HG23 B:THR215 3.7 86.7 1.0 CG2 B:THR215 3.8 70.3 1.0 CD B:ARG114 4.0 59.1 1.0 NE B:ARG114 4.0 63.4 1.0 H14 B:QMU501 4.1 75.9 1.0 N B:QMU501 4.1 61.8 1.0 C16 B:QMU501 4.1 55.8 1.0 C13 B:QMU501 4.2 55.2 1.0 HG1 B:THR215 4.2 83.0 1.0 HG22 B:THR215 4.3 86.7 1.0 HD3 B:ARG114 4.3 73.3 1.0 HB B:VAL213 4.3 104.3 1.0 HG12 B:VAL213 4.4 115.8 1.0 HG11 B:VAL213 4.5 115.8 1.0 HB2 B:TYR220 4.5 77.3 1.0 HG21 B:VAL222 4.6 73.0 1.0 C10 B:QMU501 4.6 61.3 1.0 HZ B:PHE112 4.7 62.2 1.0 C15 B:QMU501 4.7 53.5 1.0 HG B:SER170 4.7 97.3 1.0 HD1 B:TYR220 4.7 72.4 1.0 OG1 B:THR215 4.8 67.2 1.0 CZ B:ARG114 4.8 68.6 1.0 CB B:THR215 4.8 69.9 1.0 CG1 B:VAL213 4.8 94.5 1.0 H15 B:QMU501 4.9 75.9 1.0 HG22 B:VAL222 4.9 73.0 1.0 H18 B:QMU501 5.0 69.3 1.0

Bromine binding site 3 out of 5 in the Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:110.5 occ:1.00 BR B:QMU502 0.0 110.5 1.0 C18 B:QMU502 1.9 40.5 1.0 HD11 C:ILE206 2.8 62.1 1.0 C17 B:QMU502 2.8 39.5 1.0 C12 B:QMU502 2.9 40.9 1.0 H19 B:QMU502 2.9 49.8 1.0 HG21 C:THR208 2.9 73.8 1.0 O2 B:QMU502 3.0 42.6 1.0 C11 B:QMU502 3.1 43.1 1.0 HE2 C:HIS105 3.3 38.6 1.0 HD2 C:HIS105 3.3 34.0 1.0 HD12 C:ILE206 3.5 62.1 1.0 CD1 C:ILE206 3.6 49.8 1.0 CG2 C:THR208 3.8 59.5 1.0 NE2 C:HIS105 3.8 30.2 1.0 CD2 C:HIS105 3.9 26.3 1.0 HG23 C:THR208 3.9 73.8 1.0 H14 B:QMU502 4.0 60.1 1.0 HG1 C:THR208 4.0 63.6 1.0 N B:QMU502 4.0 46.1 1.0 C16 B:QMU502 4.1 38.9 1.0 HG13 C:ILE206 4.2 66.3 1.0 C13 B:QMU502 4.2 39.3 1.0 HB2 C:TYR213 4.2 67.7 1.0 HD13 C:ILE206 4.2 62.1 1.0 HD1 C:TYR213 4.3 67.5 1.0 HZ C:PHE103 4.3 41.8 1.0 HG21 C:ILE215 4.3 53.4 1.0 HG22 C:THR208 4.3 73.8 1.0 CG1 C:ILE206 4.4 53.3 1.0 C10 B:QMU502 4.6 48.1 1.0 CD1 C:TYR213 4.6 54.3 1.0 OG1 C:THR208 4.6 51.0 1.0 C15 B:QMU502 4.7 40.8 1.0 CB C:THR208 4.7 50.5 1.0 HG12 C:ILE206 4.7 66.3 1.0 HB C:THR208 4.8 63.0 1.0 HG22 C:ILE215 4.8 53.4 1.0 CG2 C:ILE215 4.9 42.6 1.0 HG23 C:ILE215 4.9 53.4 1.0 HE2 B:PHE77 4.9 48.0 1.0 H15 B:QMU502 4.9 60.1 1.0 CG C:TYR213 5.0 51.0 1.0 H18 B:QMU502 5.0 49.1 1.0

Bromine binding site 4 out of 5 in the Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil within 5.0Å range: probe atom residue distance (Å) B Occ D:Br501 b:150.4 occ:1.00 BR D:QMU501 0.0 150.4 1.0 C18 D:QMU501 1.9 72.8 1.0 C17 D:QMU501 2.8 70.7 1.0 C12 D:QMU501 2.9 69.2 1.0 HG21 E:THR208 2.9 99.0 1.0 H19 D:QMU501 2.9 87.2 1.0 O2 D:QMU501 2.9 74.6 1.0 C11 D:QMU501 3.1 69.0 1.0 HD2 E:HIS105 3.4 100.9 1.0 CG2 E:THR208 3.7 80.5 1.0 HG23 E:THR208 3.8 99.0 1.0 CD2 E:HIS105 4.0 82.1 1.0 NE2 E:HIS105 4.0 84.7 1.0 HG21 E:ILE206 4.0 93.7 1.0 HG22 E:THR208 4.1 99.0 1.0 C16 D:QMU501 4.1 70.1 1.0 C13 D:QMU501 4.2 66.1 1.0 N D:QMU501 4.2 70.2 1.0 HB2 E:TYR213 4.3 90.1 1.0 HB E:ILE206 4.3 97.0 1.0 HG22 E:ILE206 4.4 93.7 1.0 HG21 E:ILE215 4.4 115.9 1.0 HD1 E:TYR213 4.4 97.1 1.0 HG1 E:THR208 4.6 102.1 1.0 CG2 E:ILE206 4.6 76.1 1.0 H14 D:QMU501 4.6 81.1 1.0 HZ E:PHE103 4.6 115.1 1.0 C15 D:QMU501 4.7 69.0 1.0 HE2 D:PHE68 4.7 70.9 1.0 CD1 E:TYR213 4.9 79.0 1.0 HG23 E:ILE215 4.9 115.9 1.0 CB E:THR208 4.9 80.7 1.0 H9 D:QMU501 4.9 89.8 1.0 H18 D:QMU501 5.0 86.5 1.0 CB E:ILE206 5.0 78.9 1.0 CG2 E:ILE215 5.0 94.6 1.0 HG22 E:ILE215 5.0 115.9 1.0

Bromine binding site 5 out of 5 in the Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Gaba-A Receptor A5 Heteromer - A5V2 - Bretazenil within 5.0Å range: probe atom residue distance (Å) B Occ D:Br502 b:100.3 occ:1.00 BR D:QMU502 0.0 100.3 1.0 C18 D:QMU502 1.9 30.2 1.0 C17 D:QMU502 2.8 31.4 1.0 HD11 D:ILE206 2.9 65.5 1.0 O2 D:QMU502 2.9 28.6 1.0 C12 D:QMU502 2.9 31.2 1.0 H19 D:QMU502 2.9 40.0 1.0 HD12 D:ILE206 2.9 65.5 1.0 HD2 D:HIS105 3.0 41.9 1.0 HG21 D:THR208 3.0 42.9 1.0 C11 D:QMU502 3.1 28.0 1.0 CD1 D:ILE206 3.3 52.6 1.0 NE2 D:HIS105 3.4 36.1 1.0 CD2 D:HIS105 3.5 32.9 1.0 HG21 D:ILE215 3.8 68.8 1.0 CG2 D:THR208 3.9 33.8 1.0 HD13 D:ILE206 4.0 65.5 1.0 HG23 D:THR208 4.0 42.9 1.0 HG13 D:ILE206 4.1 60.6 1.0 HB2 D:TYR213 4.1 59.9 1.0 C16 D:QMU502 4.1 32.1 1.0 C13 D:QMU502 4.2 25.8 1.0 N D:QMU502 4.2 23.3 1.0 CG1 D:ILE206 4.3 48.5 1.0 HG23 D:ILE215 4.3 68.8 1.0 HG22 D:THR208 4.3 42.9 1.0 HG1 D:THR208 4.4 43.8 1.0 CG2 D:ILE215 4.4 55.3 1.0 HZ D:PHE103 4.4 32.6 1.0 HG22 D:ILE215 4.4 68.8 1.0 HD1 D:TYR213 4.5 48.0 1.0 H14 D:QMU502 4.6 31.4 1.0 C15 D:QMU502 4.7 26.6 1.0 CE1 D:HIS105 4.7 34.6 1.0 CG D:HIS105 4.8 29.8 1.0 HG12 D:ILE206 4.8 60.6 1.0 HD13 D:ILE215 4.8 73.0 1.0 CD1 D:TYR213 4.8 38.0 1.0 H9 D:QMU502 4.9 32.2 1.0 CB D:THR208 4.9 32.8 1.0 OG1 D:THR208 4.9 34.5 1.0 H18 D:QMU502 5.0 40.9 1.0 CB D:TYR213 5.0 47.9 1.0

V.B.Kasaragod, T.Malinauskas, A.A.Wahid, J.Lengyel, F.Knoflach, S.W.Hardwick, C.F.Jones, W.N.Chen, X.Lucas, K.El Omari, D.Y.Chirgadze, A.R.Aricescu, G.Cecere, M.C.Hernandez, P.S.Miller. The Molecular Basis of Drug Selectivity For Alpha 5 Subunit-Containing Gaba A Receptors. Nat.Struct.Mol.Biol. 2023.
ISSN: ESSN 1545-9985
PubMed: 37903907
DOI: 10.1038/S41594-023-01133-1