Bromine in PDB 6x2j: Structure of Human TRPA1 in Complex with Agonist GNE551

The structure of Structure of Human TRPA1 in Complex with Agonist GNE551 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Bromine atom in the Structure of Human TRPA1 in Complex with Agonist GNE551 (pdb code 6x2j). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Structure of Human TRPA1 in Complex with Agonist GNE551, PDB code: 6x2j:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Structure of Human TRPA1 in Complex with Agonist GNE551


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Human TRPA1 in Complex with Agonist GNE551 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1101 b:75.4 occ:1.00 BR25 A:ULJ1101 0.0 75.4 1.0 C21 A:ULJ1101 1.9 75.4 1.0 C20 A:ULJ1101 2.8 75.4 1.0 C22 A:ULJ1101 2.8 75.4 1.0 H39 A:ULJ1101 2.9 75.4 1.0 H40 A:ULJ1101 2.9 75.4 1.0 HA D:ILE837 3.1 89.2 1.0 HD12 A:LEU891 3.2 82.8 1.0 HG12 D:ILE837 3.3 89.2 1.0 HE21 A:GLN940 3.4 86.6 1.0 HG A:LEU936 3.4 91.0 1.0 HG A:SER887 3.4 79.6 1.0 NE2 A:GLN940 3.4 86.6 1.0 HD11 A:LEU936 3.6 91.0 1.0 HE22 A:GLN940 3.6 86.6 1.0 OG A:SER887 3.6 79.6 1.0 O D:ALA836 3.6 92.0 1.0 HD21 A:LEU936 3.7 91.0 1.0 HB2 A:GLN940 3.7 86.6 1.0 HG13 D:ILE837 3.8 89.2 1.0 CD A:GLN940 3.9 86.6 1.0 HB3 D:ALA836 3.9 92.0 1.0 HD21 A:LEU891 3.9 82.8 1.0 CA D:ILE837 4.0 89.2 1.0 CG1 D:ILE837 4.0 89.2 1.0 HB2 D:TYR840 4.1 89.0 1.0 C23 A:ULJ1101 4.1 75.4 1.0 C D:ALA836 4.1 92.0 1.0 C19 A:ULJ1101 4.1 75.4 1.0 HG2 A:GLN940 4.1 86.6 1.0 HB3 D:TYR840 4.1 89.0 1.0 CG A:LEU936 4.2 91.0 1.0 CD1 A:LEU936 4.2 91.0 1.0 N D:ILE837 4.3 89.2 1.0 CD1 A:LEU891 4.3 82.8 1.0 HB1 D:ALA836 4.4 92.0 1.0 CD2 A:LEU936 4.4 91.0 1.0 CG A:GLN940 4.4 86.6 1.0 HD13 A:LEU936 4.4 91.0 1.0 OE1 A:GLN940 4.5 86.6 1.0 CB A:GLN940 4.6 86.6 1.0 CB D:TYR840 4.6 89.0 1.0 CB D:ALA836 4.6 92.0 1.0 CB D:ILE837 4.6 89.2 1.0 C18 A:ULJ1101 4.6 75.4 1.0 HD13 A:LEU891 4.7 82.8 1.0 HG22 D:ILE837 4.7 89.2 1.0 HD2 D:TYR840 4.8 89.0 1.0 HD11 A:LEU891 4.8 82.8 1.0 O A:LEU936 4.8 91.0 1.0 CG D:TYR840 4.9 89.0 1.0 CD2 A:LEU891 4.9 82.8 1.0 HD22 A:LEU936 4.9 91.0 1.0 H38 A:ULJ1101 4.9 75.4 1.0 HG A:LEU891 4.9 82.8 1.0 CD2 D:TYR840 5.0 89.0 1.0 H D:ILE837 5.0 89.2 1.0 CB A:SER887 5.0 79.6 1.0

Bromine binding site 2 out of 4 in the Structure of Human TRPA1 in Complex with Agonist GNE551


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Human TRPA1 in Complex with Agonist GNE551 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1101 b:76.5 occ:1.00 BR25 B:ULJ1101 0.0 76.5 1.0 C21 B:ULJ1101 1.9 76.5 1.0 C20 B:ULJ1101 2.8 76.5 1.0 C22 B:ULJ1101 2.8 76.5 1.0 H39 B:ULJ1101 2.9 76.5 1.0 H40 B:ULJ1101 3.0 76.5 1.0 HD13 B:LEU891 3.2 82.8 1.0 HA A:ILE837 3.2 89.2 1.0 HE21 B:GLN940 3.4 86.6 1.0 NE2 B:GLN940 3.4 86.6 1.0 HG B:SER887 3.4 79.6 1.0 HG B:LEU936 3.4 91.0 1.0 HG12 A:ILE837 3.4 89.2 1.0 HE22 B:GLN940 3.6 86.6 1.0 HD11 B:LEU936 3.6 91.0 1.0 OG B:SER887 3.6 79.6 1.0 HB2 B:GLN940 3.6 86.6 1.0 O A:ALA836 3.6 92.0 1.0 HD21 B:LEU936 3.8 91.0 1.0 CD B:GLN940 3.8 86.6 1.0 HG13 A:ILE837 3.9 89.2 1.0 HB2 A:ALA836 3.9 92.0 1.0 HD21 B:LEU891 4.0 82.8 1.0 HG2 B:GLN940 4.0 86.6 1.0 C23 B:ULJ1101 4.1 76.5 1.0 C19 B:ULJ1101 4.1 76.5 1.0 C A:ALA836 4.1 92.0 1.0 HB2 A:TYR840 4.1 89.0 1.0 CA A:ILE837 4.1 89.2 1.0 CG1 A:ILE837 4.2 89.2 1.0 CG B:LEU936 4.2 91.0 1.0 HB3 A:TYR840 4.2 89.0 1.0 CD1 B:LEU936 4.2 91.0 1.0 CD1 B:LEU891 4.3 82.8 1.0 CG B:GLN940 4.3 86.6 1.0 N A:ILE837 4.4 89.2 1.0 OE1 B:GLN940 4.4 86.6 1.0 HD13 B:LEU936 4.4 91.0 1.0 HB3 A:ALA836 4.4 92.0 1.0 CD2 B:LEU936 4.5 91.0 1.0 CB B:GLN940 4.5 86.6 1.0 CB A:TYR840 4.6 89.0 1.0 CB A:ALA836 4.6 92.0 1.0 C18 B:ULJ1101 4.6 76.5 1.0 HD12 B:LEU891 4.7 82.8 1.0 CB A:ILE837 4.8 89.2 1.0 HD11 B:LEU891 4.8 82.8 1.0 O B:LEU936 4.8 91.0 1.0 HD2 A:TYR840 4.8 89.0 1.0 CG A:TYR840 4.9 89.0 1.0 HG23 A:ILE837 4.9 89.2 1.0 CD2 B:LEU891 4.9 82.8 1.0 H38 B:ULJ1101 4.9 76.5 1.0 HD23 B:LEU936 4.9 91.0 1.0 CD2 A:TYR840 4.9 89.0 1.0 HG B:LEU891 4.9 82.8 1.0 CB B:SER887 5.0 79.6 1.0

Bromine binding site 3 out of 4 in the Structure of Human TRPA1 in Complex with Agonist GNE551


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Human TRPA1 in Complex with Agonist GNE551 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1101 b:78.9 occ:1.00 BR25 C:ULJ1101 0.0 78.9 1.0 C21 C:ULJ1101 1.9 78.9 1.0 C20 C:ULJ1101 2.8 78.9 1.0 C22 C:ULJ1101 2.8 78.9 1.0 H39 C:ULJ1101 2.9 78.9 1.0 H40 C:ULJ1101 2.9 78.9 1.0 HA B:ILE837 3.1 89.2 1.0 HE22 C:GLN940 3.1 86.6 1.0 HD12 C:LEU891 3.2 82.8 1.0 HG C:SER887 3.2 79.6 1.0 OG C:SER887 3.4 79.6 1.0 HG12 B:ILE837 3.4 89.2 1.0 HG C:LEU936 3.5 91.0 1.0 O B:ALA836 3.6 92.0 1.0 HD11 C:LEU936 3.7 91.0 1.0 NE2 C:GLN940 3.7 86.6 1.0 HB2 C:GLN940 3.7 86.6 1.0 CD C:GLN940 3.8 86.6 1.0 HD21 C:LEU936 3.8 91.0 1.0 HG13 B:ILE837 3.8 89.2 1.0 HB2 B:ALA836 3.8 92.0 1.0 HB2 B:TYR840 4.0 89.0 1.0 OE1 C:GLN940 4.0 86.6 1.0 CA B:ILE837 4.0 89.2 1.0 C B:ALA836 4.0 92.0 1.0 HG2 C:GLN940 4.0 86.6 1.0 HB3 B:TYR840 4.1 89.0 1.0 C23 C:ULJ1101 4.1 78.9 1.0 C19 C:ULJ1101 4.1 78.9 1.0 HD21 C:LEU891 4.1 82.8 1.0 CG1 B:ILE837 4.1 89.2 1.0 N B:ILE837 4.2 89.2 1.0 CG C:LEU936 4.3 91.0 1.0 CD1 C:LEU891 4.3 82.8 1.0 CG C:GLN940 4.3 86.6 1.0 HB3 B:ALA836 4.3 92.0 1.0 CD1 C:LEU936 4.3 91.0 1.0 CB B:TYR840 4.5 89.0 1.0 CB C:GLN940 4.5 86.6 1.0 HE21 C:GLN940 4.5 86.6 1.0 HD13 C:LEU936 4.5 91.0 1.0 CD2 C:LEU936 4.5 91.0 1.0 CB B:ALA836 4.5 92.0 1.0 C18 C:ULJ1101 4.6 78.9 1.0 CB B:ILE837 4.7 89.2 1.0 HD11 C:LEU891 4.7 82.8 1.0 HD13 C:LEU891 4.7 82.8 1.0 CB C:SER887 4.8 79.6 1.0 CG B:TYR840 4.8 89.0 1.0 HD2 B:TYR840 4.8 89.0 1.0 O C:LEU936 4.9 91.0 1.0 HG22 B:ILE837 4.9 89.2 1.0 HG C:LEU891 4.9 82.8 1.0 H38 C:ULJ1101 4.9 78.9 1.0 H B:ILE837 4.9 89.2 1.0 HB2 C:SER887 4.9 79.6 1.0 CA B:ALA836 5.0 92.0 1.0 CD2 B:TYR840 5.0 89.0 1.0

Bromine binding site 4 out of 4 in the Structure of Human TRPA1 in Complex with Agonist GNE551


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Human TRPA1 in Complex with Agonist GNE551 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1101 b:78.2 occ:1.00 BR25 D:ULJ1101 0.0 78.2 1.0 C21 D:ULJ1101 1.9 78.2 1.0 C20 D:ULJ1101 2.8 78.2 1.0 C22 D:ULJ1101 2.8 78.2 1.0 H39 D:ULJ1101 2.9 78.2 1.0 H40 D:ULJ1101 2.9 78.2 1.0 HA C:ILE837 3.0 89.2 1.0 HD13 D:LEU891 3.3 82.8 1.0 HG D:SER887 3.3 79.6 1.0 HG12 C:ILE837 3.4 89.2 1.0 O C:ALA836 3.5 92.0 1.0 OG D:SER887 3.5 79.6 1.0 HG D:LEU936 3.5 91.0 1.0 NE2 D:GLN940 3.5 86.6 1.0 HE21 D:GLN940 3.6 86.6 1.0 HE22 D:GLN940 3.7 86.6 1.0 HD11 D:LEU936 3.7 91.0 1.0 HG13 C:ILE837 3.8 89.2 1.0 HD21 D:LEU936 3.8 91.0 1.0 HB2 C:ALA836 3.8 92.0 1.0 HB2 D:GLN940 3.8 86.6 1.0 C C:ALA836 3.9 92.0 1.0 CD D:GLN940 4.0 86.6 1.0 HD21 D:LEU891 4.0 82.8 1.0 CA C:ILE837 4.0 89.2 1.0 HB2 C:TYR840 4.0 89.0 1.0 CG1 C:ILE837 4.0 89.2 1.0 HB3 C:TYR840 4.1 89.0 1.0 C23 D:ULJ1101 4.1 78.2 1.0 C19 D:ULJ1101 4.1 78.2 1.0 N C:ILE837 4.2 89.2 1.0 HG2 D:GLN940 4.2 86.6 1.0 HB1 C:ALA836 4.2 92.0 1.0 CG D:LEU936 4.3 91.0 1.0 CD1 D:LEU891 4.4 82.8 1.0 CD1 D:LEU936 4.4 91.0 1.0 CB C:ALA836 4.5 92.0 1.0 OE1 D:GLN940 4.5 86.6 1.0 CG D:GLN940 4.5 86.6 1.0 CD2 D:LEU936 4.5 91.0 1.0 CB C:TYR840 4.5 89.0 1.0 HD12 D:LEU936 4.6 91.0 1.0 CB C:ILE837 4.6 89.2 1.0 C18 D:ULJ1101 4.6 78.2 1.0 CB D:GLN940 4.7 86.6 1.0 HD2 C:TYR840 4.7 89.0 1.0 CG C:TYR840 4.8 89.0 1.0 HG23 C:ILE837 4.8 89.2 1.0 HD11 D:LEU891 4.8 82.8 1.0 HD12 D:LEU891 4.9 82.8 1.0 CB D:SER887 4.9 79.6 1.0 H C:ILE837 4.9 89.2 1.0 CA C:ALA836 4.9 92.0 1.0 HG D:LEU891 4.9 82.8 1.0 HD22 D:LEU936 4.9 91.0 1.0 CD2 C:TYR840 4.9 89.0 1.0 CD2 D:LEU891 4.9 82.8 1.0 H38 D:ULJ1101 4.9 78.2 1.0 O D:LEU936 5.0 91.0 1.0

C.Liu, R.Reese, S.Vu, L.Rouge, S.D.Shields, S.Kakiuchi-Kiyota, H.Chen, K.Johnson, Y.P.Shi, T.Chernov-Rogan, D.M.Z.Greiner, P.B.Kohli, D.Hackos, B.Brillantes, C.Tam, T.Li, J.Wang, B.Safina, S.Magnuson, M.Volgraf, J.Payandeh, J.Zheng, A.Rohou, J.Chen. A Non-Covalent Ligand Reveals Biased Agonism of the TRPA1 Ion Channel. Neuron 2020.
ISSN: ISSN 0896-6273
PubMed: 33152265
DOI: 10.1016/J.NEURON.2020.10.014