Nickel in PDB 2ynb: Crystal Structure of the Main Protease of Coronavirus HKU4 in Complex with A Michael Acceptor SG85

All present enzymatic activity of Crystal Structure of the Main Protease of Coronavirus HKU4 in Complex with A Michael Acceptor SG85:
3.4.22.69;

The structure of Crystal Structure of the Main Protease of Coronavirus HKU4 in Complex with A Michael Acceptor SG85, PDB code: 2ynb was solved by Q.Ma, Y.Xiao, R.Hilgenfeld, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.72 / 1.96
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	79.350, 79.350, 178.670, 90.00, 90.00, 120.00
R / Rfree (%)	17.14 / 19.79

The binding sites of Nickel atom in the Crystal Structure of the Main Protease of Coronavirus HKU4 in Complex with A Michael Acceptor SG85 (pdb code 2ynb). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 2 binding sites of Nickel where determined in the Crystal Structure of the Main Protease of Coronavirus HKU4 in Complex with A Michael Acceptor SG85, PDB code: 2ynb:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in the Crystal Structure of the Main Protease of Coronavirus HKU4 in Complex with A Michael Acceptor SG85


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of the Main Protease of Coronavirus HKU4 in Complex with A Michael Acceptor SG85 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1307 b:18.8 occ:0.50 O A:HOH2278 2.1 47.1 1.0 SG A:CYS148 2.2 32.4 1.0 NE2 A:HIS41 2.2 34.5 1.0 CB A:CYS148 3.1 26.1 1.0 CD2 A:HIS41 3.1 35.0 1.0 CE1 A:HIS41 3.3 33.7 1.0 CD2 A:LEU27 3.8 39.6 1.0 CG A:HIS41 4.3 32.5 1.0 ND1 A:HIS41 4.4 34.3 1.0 CA A:CYS148 4.4 22.7 1.0 CB A:LEU27 4.5 28.6 1.0 N A:CYS148 4.5 21.1 1.0 CG A:LEU27 4.7 34.9 1.0

Nickel binding site 2 out of 2 in the Crystal Structure of the Main Protease of Coronavirus HKU4 in Complex with A Michael Acceptor SG85


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of the Main Protease of Coronavirus HKU4 in Complex with A Michael Acceptor SG85 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1308 b:39.0 occ:0.50 SG A:CYS145 2.3 42.0 1.0 CB A:CYS145 3.1 35.4 1.0 CA A:CYS145 4.6 31.1 1.0

Q.Ma, Y.Xiao, R.Hilgenfeld. Inhibitor For the Main Protease of Coronavirus HKU4 To Be Published.