Nickel in PDB 2yna: Crystal Structure of the Main Protease of Coronavirus HKU4

All present enzymatic activity of Crystal Structure of the Main Protease of Coronavirus HKU4:
3.4.22.69;

The structure of Crystal Structure of the Main Protease of Coronavirus HKU4, PDB code: 2yna 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)	68.96 / 1.50
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	79.624, 79.624, 178.370, 90.00, 90.00, 120.00
R / Rfree (%)	15.66 / 17.54

The binding sites of Nickel atom in the Crystal Structure of the Main Protease of Coronavirus HKU4 (pdb code 2yna). 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, PDB code: 2yna:
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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1307 b:12.1 occ:1.00 N3 A:IMD1308 2.0 20.4 1.0 NE2 A:HIS41 2.2 17.4 1.0 SG A:CYS148 2.2 12.1 1.0 C4 A:IMD1308 2.9 27.9 1.0 C2 A:IMD1308 3.0 28.5 1.0 CE1 A:HIS41 3.0 17.2 1.0 CB A:CYS148 3.1 9.8 1.0 CD2 A:HIS41 3.4 18.8 1.0 CD2 A:LEU27 3.6 17.5 1.0 C5 A:IMD1308 4.1 28.6 1.0 N1 A:IMD1308 4.1 29.2 1.0 ND1 A:HIS41 4.3 18.3 1.0 CD1 A:LEU27 4.3 15.0 1.0 CA A:CYS148 4.4 10.1 1.0 CG A:HIS41 4.4 17.9 1.0 N A:CYS148 4.5 10.8 1.0 O A:HOH2056 4.5 13.1 1.0 CG A:LEU27 4.6 17.8 1.0 O A:HOH2055 4.9 30.8 1.0 O A:GLN167 5.0 12.3 1.0

Nickel binding site 2 out of 2 in the Crystal Structure of the Main Protease of Coronavirus HKU4


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni1303 b:19.0 occ:0.30 NE2 B:HIS41 1.9 24.4 1.0 SG B:CYS148 2.5 24.9 1.0 O B:HOH2075 2.7 49.5 1.0 CE1 B:HIS41 2.8 22.7 1.0 CD2 B:HIS41 2.9 25.6 1.0 O B:HOH2210 3.2 40.0 1.0 CB B:CYS148 3.3 19.6 1.0 ND1 B:HIS41 4.0 24.3 1.0 CG B:HIS41 4.0 22.4 1.0 O B:GLN167 4.3 18.4 1.0 CD2 B:LEU27 4.6 23.8 1.0 CA B:CYS148 4.7 15.3 1.0

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