Fluorine in PDB 8czv: Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D

The structure of Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D, PDB code: 8czv was solved by L.Liu, S.Lovell, K.P.Battaile, H.N.Nguyen, S.D.Chamandi, H.R.Picard, T.K.Madden, H.A.Thruman, Y.Kim, W.C.Groutas, K.O.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.99 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.47, 57.45, 49.858, 90, 112.47, 90
R / Rfree (%)	18.4 / 24.2

The binding sites of Fluorine atom in the Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D (pdb code 8czv). 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 Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D, PDB code: 8czv:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:47.5 occ:0.50 F32 A:P8C401 0.0 47.5 0.5 F32 A:PJR402 0.1 47.5 0.5 C29 A:PJR402 1.3 48.8 0.5 C29 A:P8C401 1.3 48.8 0.5 F33 A:PJR402 2.1 49.0 0.5 F33 A:P8C401 2.1 48.9 0.5 C30 A:PJR402 2.3 44.0 0.5 C28 A:P8C401 2.4 50.9 0.5 C28 A:PJR402 2.4 50.9 0.5 C30 A:P8C401 2.4 43.9 0.5 C27 A:P8C401 3.0 39.9 0.5 C27 A:PJR402 3.0 40.0 0.5 C31 A:PJR402 3.0 43.1 0.5 CA A:HIS194 3.1 40.1 1.0 C31 A:P8C401 3.1 43.2 0.5 N A:HIS194 3.3 39.1 1.0 CB A:HIS194 3.5 56.8 1.0 C26 A:PJR402 3.7 46.2 0.5 C26 A:P8C401 3.7 46.2 0.5 O A:HOH554 3.7 30.7 1.0 C A:VAL193 3.8 37.8 1.0 O A:VAL193 3.8 30.6 1.0 O A:HOH557 3.9 36.8 1.0 CG A:HIS194 4.2 58.6 1.0 CD2 A:HIS194 4.3 60.8 1.0 C A:HIS194 4.4 43.4 1.0 N A:GLN195 4.6 35.5 1.0 CB A:ALA171 4.6 41.1 1.0 CA A:VAL193 4.8 34.4 1.0

Fluorine binding site 2 out of 4 in the Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:48.9 occ:0.50 F33 A:P8C401 0.0 48.9 0.5 F33 A:PJR402 0.2 49.0 0.5 C29 A:PJR402 1.4 48.8 0.5 C29 A:P8C401 1.4 48.8 0.5 F32 A:P8C401 2.1 47.5 0.5 F32 A:PJR402 2.2 47.5 0.5 C28 A:PJR402 2.3 50.9 0.5 C28 A:P8C401 2.4 50.9 0.5 C30 A:P8C401 2.4 43.9 0.5 C30 A:PJR402 2.4 44.0 0.5 C27 A:PJR402 3.6 40.0 0.5 C27 A:P8C401 3.7 39.9 0.5 C31 A:P8C401 3.7 43.2 0.5 C31 A:PJR402 3.8 43.1 0.5 CB A:HIS194 3.9 56.8 1.0 N A:HIS194 3.9 39.1 1.0 CA A:HIS194 4.1 40.1 1.0 C26 A:PJR402 4.1 46.2 0.5 C26 A:P8C401 4.1 46.2 0.5 C A:VAL193 4.6 37.8 1.0 CG A:HIS194 4.9 58.6 1.0

Fluorine binding site 3 out of 4 in the Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:47.5 occ:0.50 F32 A:PJR402 0.0 47.5 0.5 F32 A:P8C401 0.1 47.5 0.5 C29 A:PJR402 1.3 48.8 0.5 C29 A:P8C401 1.4 48.8 0.5 F33 A:PJR402 2.1 49.0 0.5 F33 A:P8C401 2.2 48.9 0.5 C28 A:P8C401 2.3 50.9 0.5 C28 A:PJR402 2.4 50.9 0.5 C30 A:PJR402 2.4 44.0 0.5 C30 A:P8C401 2.5 43.9 0.5 C27 A:P8C401 2.9 39.9 0.5 C27 A:PJR402 3.0 40.0 0.5 C31 A:PJR402 3.1 43.1 0.5 CA A:HIS194 3.1 40.1 1.0 C31 A:P8C401 3.1 43.2 0.5 N A:HIS194 3.4 39.1 1.0 CB A:HIS194 3.5 56.8 1.0 O A:HOH554 3.7 30.7 1.0 C26 A:PJR402 3.7 46.2 0.5 C26 A:P8C401 3.7 46.2 0.5 C A:VAL193 3.8 37.8 1.0 O A:VAL193 3.9 30.6 1.0 O A:HOH557 3.9 36.8 1.0 CD2 A:HIS194 4.2 60.8 1.0 CG A:HIS194 4.2 58.6 1.0 C A:HIS194 4.4 43.4 1.0 CB A:ALA171 4.5 41.1 1.0 N A:GLN195 4.6 35.5 1.0 CA A:VAL193 4.9 34.4 1.0

Fluorine binding site 4 out of 4 in the Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:49.0 occ:0.50 F33 A:PJR402 0.0 49.0 0.5 F33 A:P8C401 0.2 48.9 0.5 C29 A:PJR402 1.4 48.8 0.5 C29 A:P8C401 1.4 48.8 0.5 F32 A:P8C401 2.1 47.5 0.5 F32 A:PJR402 2.1 47.5 0.5 C28 A:PJR402 2.4 50.9 0.5 C30 A:P8C401 2.4 43.9 0.5 C30 A:PJR402 2.4 44.0 0.5 C28 A:P8C401 2.5 50.9 0.5 C27 A:PJR402 3.7 40.0 0.5 C31 A:P8C401 3.7 43.2 0.5 CB A:HIS194 3.7 56.8 1.0 C27 A:P8C401 3.7 39.9 0.5 C31 A:PJR402 3.7 43.1 0.5 N A:HIS194 3.8 39.1 1.0 CA A:HIS194 3.9 40.1 1.0 C26 A:PJR402 4.1 46.2 0.5 C26 A:P8C401 4.2 46.2 0.5 C A:VAL193 4.5 37.8 1.0 CG A:HIS194 4.8 58.6 1.0

S.D.Chamandi, H.N.Nguyen, A.D.Rathnayake, Y.Kim, K.D.Perera, H.R.Picard, T.Madden, H.A.Thurman, M.M.Kashipathy, L.Liu, K.P.Battaile, S.Lovell, K.O.Chang, W.C.Groutas. Structure of Mers 3CL Protease in Complex with the Cyclopropane Based Inhibitor 17D To Be Published.