Zinc in PDB 7gqu: Crystal Structure of Werner Helicase Fragment 517-945 in Covalent Complex with N-[(E,1S)-1-Cyclopropyl-3-Methylsulfonylprop-2-Enyl]-2- (1,1-Difluoroethyl)-4-Phenoxypyrimidine-5-Carboxamide

The structure of Crystal Structure of Werner Helicase Fragment 517-945 in Covalent Complex with N-[(E,1S)-1-Cyclopropyl-3-Methylsulfonylprop-2-Enyl]-2- (1,1-Difluoroethyl)-4-Phenoxypyrimidine-5-Carboxamide, PDB code: 7gqu was solved by M.Classen, J.Benz, D.Brugger, O.Tagliente, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.14 / 1.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.255, 83.802, 119.624, 90, 90, 90
R / Rfree (%)	18 / 20.9

The structure of Crystal Structure of Werner Helicase Fragment 517-945 in Covalent Complex with N-[(E,1S)-1-Cyclopropyl-3-Methylsulfonylprop-2-Enyl]-2- (1,1-Difluoroethyl)-4-Phenoxypyrimidine-5-Carboxamide also contains other interesting chemical elements:

Sodium	(Na)	1 atom
Fluorine	(F)	4 atoms

The binding sites of Zinc atom in the Crystal Structure of Werner Helicase Fragment 517-945 in Covalent Complex with N-[(E,1S)-1-Cyclopropyl-3-Methylsulfonylprop-2-Enyl]-2- (1,1-Difluoroethyl)-4-Phenoxypyrimidine-5-Carboxamide (pdb code 7gqu). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Werner Helicase Fragment 517-945 in Covalent Complex with N-[(E,1S)-1-Cyclopropyl-3-Methylsulfonylprop-2-Enyl]-2- (1,1-Difluoroethyl)-4-Phenoxypyrimidine-5-Carboxamide, PDB code: 7gqu:

Zinc binding site 1 out of 1 in the Crystal Structure of Werner Helicase Fragment 517-945 in Covalent Complex with N-[(E,1S)-1-Cyclopropyl-3-Methylsulfonylprop-2-Enyl]-2- (1,1-Difluoroethyl)-4-Phenoxypyrimidine-5-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Werner Helicase Fragment 517-945 in Covalent Complex with N-[(E,1S)-1-Cyclopropyl-3-Methylsulfonylprop-2-Enyl]-2- (1,1-Difluoroethyl)-4-Phenoxypyrimidine-5-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1000 b:36.7 occ:1.00 SG A:CYS936 2.3 33.8 1.0 SG A:CYS935 2.3 36.2 1.0 SG A:CYS908 2.3 36.3 1.0 SG A:CYS939 2.4 38.4 1.0 CB A:CYS908 3.3 37.6 1.0 CB A:CYS935 3.4 35.7 1.0 CB A:CYS939 3.4 40.3 1.0 CB A:CYS936 3.5 30.3 1.0 CA A:CYS908 3.7 33.0 1.0 N A:CYS936 3.8 33.0 1.0 N A:ARG909 4.0 34.4 1.0 C A:CYS935 4.1 37.4 1.0 CA A:CYS936 4.2 32.1 1.0 C A:CYS908 4.2 32.2 1.0 N A:CYS939 4.2 40.3 1.0 CA A:CYS935 4.4 36.2 1.0 CA A:CYS939 4.4 42.5 1.0 N A:ARG910 4.4 30.4 1.0 N A:GLY931 4.5 43.4 1.0 CB A:ARG910 4.5 34.0 1.0 O A:CYS935 4.7 30.6 1.0 C A:CYS936 4.8 35.0 1.0 O A:CYS936 4.8 37.5 1.0 CG A:MET930 4.8 38.6 0.5 CA A:MET930 4.9 43.2 0.5 CA A:MET930 4.9 43.2 0.5

K.A.Baltgalvis, K.N.Lamb, K.T.Symons, C.C.Wu, M.A.Hoffman, A.N.Snead, X.Song, T.Glaza, S.Kikuchi, J.C.Green, D.C.Rogness, B.Lam, M.E.Rodriguez-Aguirre, D.R.Woody, C.L.Eissler, S.Rodiles, S.M.Negron, S.M.Bernard, E.Tran, J.Pollock, A.Tabatabaei, V.Contreras, H.N.Williams, M.K.Pastuszka, J.J.Sigler, P.Pettazzoni, M.G.Rudolph, M.Classen, D.Brugger, C.Claiborne, J.M.Plancher, I.Cuartas, J.Seoane, L.E.Burgess, R.T.Abraham, D.S.Weinstein, G.M.Simon, M.P.Patricelli, T.M.Kinsella. Chemoproteomic Discovery of A Covalent Allosteric Inhibitor of Wrn Helicase Nature 2024.
ISSN: ESSN 1476-4687
DOI: 10.1038/S41586-024-07318-Y