Calcium in PDB 7lcp: N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease

All present enzymatic activity of N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease:
3.4.22.69;

The structure of N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease, PDB code: 7lcp was solved by M.B.Khan, E.Arutyunova, H.S.Young, M.J.Lemieux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.18 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	108.28, 82.19, 54.06, 90, 104.34, 90
R / Rfree (%)	19.5 / 22.1

The binding sites of Calcium atom in the N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease (pdb code 7lcp). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease, PDB code: 7lcp:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:117.6 occ:1.00 O A:HOH544 2.7 88.8 1.0 N A:ASN228 3.1 80.5 1.0 N A:LEU227 3.3 80.4 1.0 CB A:THR226 3.4 85.0 1.0 ND2 A:ASN228 3.5 95.0 1.0 CG A:ASN228 3.6 90.3 1.0 CB A:ASN228 3.7 86.9 1.0 CB A:LEU227 3.8 77.1 1.0 CA A:LEU227 3.8 79.6 1.0 C A:LEU227 3.9 77.8 1.0 CA A:ASN228 4.0 82.1 1.0 OG1 A:THR226 4.0 83.8 1.0 C A:THR226 4.1 81.6 1.0 CA A:THR226 4.3 83.9 1.0 OD1 A:ASN228 4.3 92.5 1.0 CG2 A:THR226 4.3 86.6 1.0 CD2 A:LEU227 4.9 79.8 1.0 CG A:LEU227 4.9 78.8 1.0 O A:THR226 4.9 80.3 1.0

Calcium binding site 2 out of 3 in the N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:109.8 occ:1.00 N A:GLY183 3.4 52.0 1.0 CA A:GLY183 3.9 51.1 1.0 CE1 A:HIS134 3.9 56.7 1.0 NH2 A:ARG105 3.9 57.0 1.0 ND1 A:HIS134 4.1 51.9 1.0 NE2 A:HIS134 4.2 61.4 1.0 C A:GLY183 4.4 56.3 1.0 O A:GLY183 4.4 57.7 1.0 CG A:HIS134 4.5 53.2 1.0 C A:TYR182 4.6 50.6 1.0 CD2 A:HIS134 4.6 57.1 1.0 O A:PHE181 4.8 48.9 1.0 CA A:TYR182 4.8 49.8 1.0

Calcium binding site 3 out of 3 in the N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of N-Terminal Finger Stabilizes Feline Drug GC376 in Coronavirus 3CL Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:110.6 occ:1.00 CA A:ASN84 4.2 66.1 1.0 SG A:CYS85 4.3 63.3 1.0 CB A:ASN84 4.3 63.2 1.0 OD1 A:ASN84 4.4 69.5 1.0 C A:ASN84 4.5 65.7 1.0 O A:HOH530 4.5 59.3 1.0 NH2 A:ARG40 4.6 62.8 1.0 O A:HOH516 4.7 62.2 1.0 CG A:ASN84 4.8 70.1 1.0 O A:ASN84 4.9 59.3 1.0 N A:CYS85 4.9 58.2 1.0 NH1 A:ARG40 5.0 69.2 1.0 CZ A:ARG40 5.0 64.4 1.0

E.Arutyunova, M.Bashir Khan, C.Fischer, J.Lu, T.Lamer, W.Vuong, M.J.Van Belkum, R.T.Mckay, D.Lorne Tyrrell, J.C.Vederas, H.S.Young, M.Joanne Lemieux. N-Terminal Finger Stabilizes the S1 Pocket For the Reversible Feline Drug GC376 in the Sars-Cov-2 M Pro Dimer. J.Mol.Biol. 67003 2021.
ISSN: ESSN 1089-8638
PubMed: 33895266
DOI: 10.1016/J.JMB.2021.167003