Fluorine in PDB 7jup: Structure of Human TRPA1 in Complex with Antagonist Compound 21

The binding sites of Fluorine atom in the Structure of Human TRPA1 in Complex with Antagonist Compound 21 (pdb code 7jup). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Human TRPA1 in Complex with Antagonist Compound 21, PDB code: 7jup:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Human TRPA1 in Complex with Antagonist Compound 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human TRPA1 in Complex with Antagonist Compound 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:40.8 occ:1.00 F29 A:VKM1101 0.0 40.8 1.0 C26 A:VKM1101 1.3 40.8 1.0 C27 A:VKM1101 2.4 40.8 1.0 C25 A:VKM1101 2.4 40.8 1.0 H45 A:VKM1101 2.6 40.8 1.0 H44 A:VKM1101 2.6 40.8 1.0 HA A:ALA971 2.6 105.0 1.0 HD11 A:ILE858 2.7 98.3 1.0 HD13 A:ILE858 3.0 98.3 1.0 HG12 A:VAL967 3.2 90.2 1.0 HB3 A:LYS974 3.2 104.7 1.0 CD1 A:ILE858 3.3 98.3 1.0 HB1 A:ALA971 3.4 105.0 1.0 HG2 A:LYS974 3.4 104.7 1.0 HB3 A:ALA971 3.5 105.0 1.0 CA A:ALA971 3.6 105.0 1.0 HG3 A:LYS974 3.6 104.7 1.0 HG11 A:VAL967 3.6 90.2 1.0 C28 A:VKM1101 3.6 40.8 1.0 C24 A:VKM1101 3.6 40.8 1.0 CB A:ALA971 3.7 105.0 1.0 HA A:ILE858 3.7 98.3 1.0 HG13 A:VAL861 3.8 95.9 1.0 CG1 A:VAL967 3.8 90.2 1.0 HD12 A:ILE858 3.9 98.3 1.0 CG A:LYS974 3.9 104.7 1.0 CB A:LYS974 4.0 104.7 1.0 O A:ALA971 4.1 105.0 1.0 HG13 A:VAL967 4.1 90.2 1.0 C23 A:VKM1101 4.1 40.8 1.0 O A:VAL967 4.2 90.2 1.0 C A:ALA971 4.3 105.0 1.0 HB A:ILE858 4.3 98.3 1.0 HB A:VAL861 4.4 95.9 1.0 HB3 A:ARG975 4.5 106.5 1.0 H46 A:VKM1101 4.5 40.8 1.0 H43 A:VKM1101 4.5 40.8 1.0 HG11 A:VAL861 4.5 95.9 1.0 CG1 A:ILE858 4.6 98.3 1.0 CG1 A:VAL861 4.6 95.9 1.0 N A:ALA971 4.6 105.0 1.0 H A:ARG975 4.6 106.5 1.0 HB2 A:LYS974 4.6 104.7 1.0 CA A:ILE858 4.7 98.3 1.0 HG23 A:VAL861 4.7 95.9 1.0 CB A:ILE858 4.8 98.3 1.0 HB2 A:ALA971 4.8 105.0 1.0 N A:ARG975 4.9 106.5 1.0 H A:ALA971 4.9 105.0 1.0 C A:VAL967 5.0 90.2 1.0

Fluorine binding site 2 out of 4 in the Structure of Human TRPA1 in Complex with Antagonist Compound 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human TRPA1 in Complex with Antagonist Compound 21 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:40.8 occ:1.00 F29 B:VKM1101 0.0 40.8 1.0 C26 B:VKM1101 1.3 40.8 1.0 C27 B:VKM1101 2.4 40.8 1.0 C25 B:VKM1101 2.4 40.8 1.0 H45 B:VKM1101 2.6 40.8 1.0 HA B:ALA971 2.6 105.0 1.0 H44 B:VKM1101 2.6 40.8 1.0 HG13 B:ILE858 2.7 98.3 1.0 HG13 B:VAL967 3.2 90.2 1.0 HB3 B:LYS974 3.2 104.7 1.0 HB3 B:ALA971 3.4 105.0 1.0 HB1 B:ALA971 3.4 105.0 1.0 HG2 B:LYS974 3.5 104.7 1.0 CA B:ALA971 3.5 105.0 1.0 HG11 B:VAL967 3.6 90.2 1.0 C28 B:VKM1101 3.6 40.8 1.0 CB B:ALA971 3.6 105.0 1.0 C24 B:VKM1101 3.6 40.8 1.0 CG1 B:ILE858 3.7 98.3 1.0 HG3 B:LYS974 3.7 104.7 1.0 HD13 B:ILE858 3.7 98.3 1.0 HA B:ILE858 3.8 98.3 1.0 CG1 B:VAL967 3.8 90.2 1.0 HG12 B:VAL861 3.8 95.9 1.0 HD12 B:ILE858 3.9 98.3 1.0 CG B:LYS974 3.9 104.7 1.0 CD1 B:ILE858 4.0 98.3 1.0 O B:ALA971 4.0 105.0 1.0 HG12 B:VAL967 4.0 90.2 1.0 HB B:ILE858 4.0 98.3 1.0 CB B:LYS974 4.0 104.7 1.0 C23 B:VKM1101 4.1 40.8 1.0 C B:ALA971 4.3 105.0 1.0 CB B:ILE858 4.3 98.3 1.0 HG12 B:ILE858 4.4 98.3 1.0 O B:VAL967 4.5 90.2 1.0 HB B:VAL861 4.5 95.9 1.0 H46 B:VKM1101 4.5 40.8 1.0 H43 B:VKM1101 4.5 40.8 1.0 N B:ALA971 4.6 105.0 1.0 H B:ARG975 4.6 106.5 1.0 CA B:ILE858 4.6 98.3 1.0 HG11 B:VAL861 4.6 95.9 1.0 HB2 B:LYS974 4.6 104.7 1.0 CG1 B:VAL861 4.7 95.9 1.0 HB2 B:ALA971 4.7 105.0 1.0 HG22 B:VAL861 4.8 95.9 1.0 HB2 B:ARG975 4.8 106.5 1.0 N B:ARG975 4.8 106.5 1.0 H B:ALA971 4.9 105.0 1.0

Fluorine binding site 3 out of 4 in the Structure of Human TRPA1 in Complex with Antagonist Compound 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human TRPA1 in Complex with Antagonist Compound 21 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:40.8 occ:1.00 F29 C:VKM1101 0.0 40.8 1.0 C26 C:VKM1101 1.3 40.8 1.0 C27 C:VKM1101 2.4 40.8 1.0 C25 C:VKM1101 2.4 40.8 1.0 HA C:ALA971 2.6 105.0 1.0 H45 C:VKM1101 2.6 40.8 1.0 H44 C:VKM1101 2.6 40.8 1.0 HG13 C:ILE858 2.7 98.3 1.0 HG13 C:VAL967 3.0 90.2 1.0 HB3 C:LYS974 3.3 104.7 1.0 HG11 C:VAL967 3.5 90.2 1.0 HB1 C:ALA971 3.5 105.0 1.0 CA C:ALA971 3.5 105.0 1.0 HB3 C:ALA971 3.6 105.0 1.0 HG2 C:LYS974 3.6 104.7 1.0 C28 C:VKM1101 3.6 40.8 1.0 C24 C:VKM1101 3.6 40.8 1.0 CG1 C:ILE858 3.7 98.3 1.0 HG3 C:LYS974 3.7 104.7 1.0 HD13 C:ILE858 3.7 98.3 1.0 CG1 C:VAL967 3.7 90.2 1.0 CB C:ALA971 3.7 105.0 1.0 HA C:ILE858 3.8 98.3 1.0 HD12 C:ILE858 3.8 98.3 1.0 HG12 C:VAL861 3.9 95.9 1.0 CD1 C:ILE858 4.0 98.3 1.0 CG C:LYS974 4.0 104.7 1.0 HG12 C:VAL967 4.0 90.2 1.0 O C:ALA971 4.0 105.0 1.0 HB C:ILE858 4.1 98.3 1.0 CB C:LYS974 4.1 104.7 1.0 C23 C:VKM1101 4.1 40.8 1.0 O C:VAL967 4.2 90.2 1.0 C C:ALA971 4.3 105.0 1.0 CB C:ILE858 4.4 98.3 1.0 HG12 C:ILE858 4.4 98.3 1.0 H46 C:VKM1101 4.5 40.8 1.0 HB C:VAL861 4.5 95.9 1.0 H43 C:VKM1101 4.5 40.8 1.0 N C:ALA971 4.5 105.0 1.0 H C:ARG975 4.6 106.5 1.0 HB2 C:ARG975 4.6 106.5 1.0 CA C:ILE858 4.6 98.3 1.0 HG11 C:VAL861 4.7 95.9 1.0 CG1 C:VAL861 4.7 95.9 1.0 HB2 C:LYS974 4.7 104.7 1.0 HG22 C:VAL861 4.7 95.9 1.0 N C:ARG975 4.8 106.5 1.0 HB2 C:ALA971 4.8 105.0 1.0 H C:ALA971 4.9 105.0 1.0 HA C:VAL967 4.9 90.2 1.0 C C:VAL967 4.9 90.2 1.0 HA C:ARG975 5.0 106.5 1.0

Fluorine binding site 4 out of 4 in the Structure of Human TRPA1 in Complex with Antagonist Compound 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Human TRPA1 in Complex with Antagonist Compound 21 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1101 b:40.8 occ:1.00 F29 D:VKM1101 0.0 40.8 1.0 C26 D:VKM1101 1.3 40.8 1.0 C27 D:VKM1101 2.4 40.8 1.0 C25 D:VKM1101 2.4 40.8 1.0 H45 D:VKM1101 2.6 40.8 1.0 H44 D:VKM1101 2.6 40.8 1.0 HA D:ALA971 2.7 105.0 1.0 HD12 D:ILE858 2.7 98.3 1.0 HD13 D:ILE858 3.1 98.3 1.0 HG12 D:VAL967 3.2 90.2 1.0 HB3 D:LYS974 3.2 104.7 1.0 CD1 D:ILE858 3.3 98.3 1.0 HG2 D:LYS974 3.5 104.7 1.0 HG3 D:LYS974 3.6 104.7 1.0 HB3 D:ALA971 3.6 105.0 1.0 CA D:ALA971 3.6 105.0 1.0 HB1 D:ALA971 3.6 105.0 1.0 HG11 D:VAL967 3.6 90.2 1.0 C28 D:VKM1101 3.6 40.8 1.0 C24 D:VKM1101 3.6 40.8 1.0 HA D:ILE858 3.7 98.3 1.0 HG12 D:VAL861 3.8 95.9 1.0 CG1 D:VAL967 3.8 90.2 1.0 CB D:ALA971 3.8 105.0 1.0 HD11 D:ILE858 3.9 98.3 1.0 CG D:LYS974 3.9 104.7 1.0 O D:ALA971 4.0 105.0 1.0 CB D:LYS974 4.1 104.7 1.0 HG13 D:VAL967 4.1 90.2 1.0 C23 D:VKM1101 4.1 40.8 1.0 O D:VAL967 4.3 90.2 1.0 C D:ALA971 4.3 105.0 1.0 HB D:ILE858 4.3 98.3 1.0 HB D:VAL861 4.4 95.9 1.0 H46 D:VKM1101 4.5 40.8 1.0 H43 D:VKM1101 4.5 40.8 1.0 H D:ARG975 4.6 106.5 1.0 CG1 D:ILE858 4.6 98.3 1.0 HG11 D:VAL861 4.6 95.9 1.0 CG1 D:VAL861 4.6 95.9 1.0 N D:ALA971 4.6 105.0 1.0 CA D:ILE858 4.7 98.3 1.0 HB2 D:ARG975 4.7 106.5 1.0 HG23 D:VAL861 4.7 95.9 1.0 HB2 D:LYS974 4.7 104.7 1.0 CB D:ILE858 4.7 98.3 1.0 N D:ARG975 4.8 106.5 1.0 HB2 D:ALA971 4.9 105.0 1.0 HA D:ARG975 4.9 106.5 1.0

J.A.Terrett, H.Chen, D.G.Shore, E.Villemure, R.Larouche-Gauthier, M.Dery, F.Beaumier, L.Constantineau-Forget, C.Grand-Maitre, L.Lepissier, S.Ciblat, C.Sturino, Y.Chen, B.Hu, A.Lu, Y.Wang, A.P.Cridland, S.I.Ward, D.H.Hackos, R.M.Reese, S.D.Shields, J.Chen, A.Balestrini, L.Riol-Blanco, W.P.Lee, J.Liu, E.Suto, X.Wu, J.Zhang, J.Q.Ly, H.La, K.Johnson, M.Baumgardner, K.J.Chou, A.Rohou, L.Rouge, B.S.Safina, S.Magnuson, M.Volgraf. Tetrahydrofuran-Based Transient Receptor Potential Ankyrin 1 (TRPA1) Antagonists: Ligand-Based Discovery, Activity in A Rodent Asthma Model, and Mechanism-of-Action Via Cryogenic Electron Microscopy. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33749283
DOI: 10.1021/ACS.JMEDCHEM.0C02023