Zinc in PDB 7skr: Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor 37

All present enzymatic activity of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor 37:
3.4.19.12; 3.4.22.69;

The structure of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor 37, PDB code: 7skr was solved by I.Durie, J.Shepard, B.Freitas, B.O'boyle, S.Enos, S.D.Pegan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.62 / 2.89
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	176.306, 176.306, 79.834, 90, 90, 120
R / Rfree (%)	20.1 / 24

The binding sites of Zinc atom in the Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor 37 (pdb code 7skr). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor 37, PDB code: 7skr:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor 37


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor 37 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn403 b:82.6 occ:1.00 SG A:CYS227 2.3 91.9 1.0 SG A:CYS190 2.3 70.0 1.0 SG A:CYS193 2.3 79.0 1.0 SG A:CYS225 2.3 97.9 1.0 CB A:CYS227 3.2 80.2 1.0 CB A:CYS225 3.2 93.4 1.0 CB A:CYS190 3.3 76.3 1.0 CB A:CYS193 3.5 83.0 1.0 N A:CYS193 4.0 75.3 1.0 N A:CYS227 4.0 87.8 1.0 CA A:CYS227 4.2 88.4 1.0 CA A:CYS193 4.4 68.7 1.0 CB A:HIS192 4.6 81.1 1.0 CA A:CYS225 4.6 77.9 1.0 CA A:CYS190 4.7 74.6 1.0 N A:VAL226 4.8 94.0 1.0 C A:CYS225 4.8 86.9 1.0 C A:HIS192 4.9 76.4 1.0 C A:CYS227 5.0 99.0 1.0 CB A:ARG229 5.0 81.9 0.5 CB A:ARG229 5.0 81.9 0.5

Zinc binding site 2 out of 2 in the Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor 37


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Btscov-RF1.2004 Papain-Like Protease Bound to the Non-Covalent Inhibitor 37 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:64.4 occ:1.00 OD1 A:OCS112 2.1 28.9 1.0 SG A:OCS112 3.1 91.7 1.0 OD3 A:OCS112 3.2 88.7 1.0 CA A:ASN110 3.4 42.9 1.0 N A:ASN111 3.6 63.9 1.0 CB A:OCS112 3.7 74.8 1.0 N A:OCS112 3.7 57.2 1.0 N A:ASN110 3.7 64.4 1.0 C A:ASN110 3.8 51.2 1.0 OD1 A:ASN110 4.0 57.9 1.0 CE1 A:HIS273 4.2 49.6 1.0 OD1 A:ASN111 4.2 66.3 1.0 CA A:OCS112 4.3 68.4 1.0 OD2 A:OCS112 4.3 70.4 1.0 ND1 A:HIS273 4.4 32.8 1.0 N A:ALA108 4.4 50.7 1.0 CB A:ASN110 4.6 57.5 1.0 C A:ASN111 4.6 56.7 1.0 CG A:ASN110 4.7 64.4 1.0 CA A:ASN111 4.7 53.2 1.0 CB A:TRP107 4.8 58.5 1.0 CA A:TRP107 4.8 46.8 1.0 CD1 A:TRP107 4.8 60.8 1.0 O A:ASN110 4.8 59.6 1.0 C A:ALA108 4.9 56.7 1.0 O A:ALA108 4.9 67.1 1.0 C A:ASP109 5.0 64.4 1.0 CG A:TRP107 5.0 55.2 1.0

B.T.Freitas, D.A.Ahiadorme, R.S.Bagul, I.A.Durie, S.Ghosh, J.Hill, N.E.Kramer, J.Murray, B.M.O'boyle, E.Onobun, M.G.Pirrone, J.D.Shepard, S.Enos, Y.P.Subedi, K.Upadhyaya, R.A.Tripp, B.S.Cummings, D.Crich, S.D.Pegan. Exploring Noncovalent Protease Inhibitors For the Treatment of Severe Acute Respiratory Syndrome and Severe Acute Respiratory Syndrome-Like Coronaviruses. Acs Infect Dis. V. 8 596 2022.
ISSN: ESSN 2373-8227
PubMed: 35199517
DOI: 10.1021/ACSINFECDIS.1C00631