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Sodium in PDB 8ph4: Co-Crystal Structure of the Sars-COV2 Main Protease NSP5 with An Uracil-Carrying X77-Like Inhibitor

Enzymatic activity of Co-Crystal Structure of the Sars-COV2 Main Protease NSP5 with An Uracil-Carrying X77-Like Inhibitor

All present enzymatic activity of Co-Crystal Structure of the Sars-COV2 Main Protease NSP5 with An Uracil-Carrying X77-Like Inhibitor:
3.4.22.69;

Protein crystallography data

The structure of Co-Crystal Structure of the Sars-COV2 Main Protease NSP5 with An Uracil-Carrying X77-Like Inhibitor, PDB code: 8ph4 was solved by T.Barthel, N.Altincekic, N.Jores, J.Wollenhaupt, M.S.Weiss, H.Schwalbe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.28 / 1.69
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.69, 100.04, 103.37, 90, 90, 90
R / Rfree (%) 22.3 / 24.9

Sodium Binding Sites:

The binding sites of Sodium atom in the Co-Crystal Structure of the Sars-COV2 Main Protease NSP5 with An Uracil-Carrying X77-Like Inhibitor (pdb code 8ph4). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Co-Crystal Structure of the Sars-COV2 Main Protease NSP5 with An Uracil-Carrying X77-Like Inhibitor, PDB code: 8ph4:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in 8ph4

Go back to Sodium Binding Sites List in 8ph4
Sodium binding site 1 out of 2 in the Co-Crystal Structure of the Sars-COV2 Main Protease NSP5 with An Uracil-Carrying X77-Like Inhibitor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Co-Crystal Structure of the Sars-COV2 Main Protease NSP5 with An Uracil-Carrying X77-Like Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na404

b:29.1
occ:1.00
O A:HOH637 2.2 29.9 1.0
O A:GLY120 2.4 24.9 1.0
O A:HOH579 2.4 27.4 1.0
O A:HOH570 2.5 26.1 1.0
O A:MET17 2.5 24.4 1.0
N17 A:YQN402 2.8 31.5 1.0
C16 A:YQN402 3.3 31.5 1.0
C A:GLY120 3.5 24.7 1.0
C A:MET17 3.6 24.0 1.0
C18 A:YQN402 3.9 31.5 1.0
N A:GLY71 4.0 32.1 1.0
CA A:GLY120 4.3 24.4 1.0
CA A:VAL18 4.3 24.6 1.0
N A:VAL18 4.3 23.7 1.0
N A:SER121 4.3 23.6 1.0
CA A:SER121 4.4 24.2 1.0
CD A:PRO122 4.4 24.2 1.0
O A:HOH615 4.5 26.5 1.0
CB A:MET17 4.5 23.1 1.0
CA A:MET17 4.5 23.2 1.0
C15 A:YQN402 4.6 31.5 1.0
CA A:GLY71 4.7 33.5 1.0
O A:GLU14 4.8 23.2 1.0
C A:ALA70 4.9 40.1 1.0
CA A:ALA70 4.9 38.5 1.0
C A:VAL18 5.0 24.9 1.0
N A:MET17 5.0 23.3 1.0

Sodium binding site 2 out of 2 in 8ph4

Go back to Sodium Binding Sites List in 8ph4
Sodium binding site 2 out of 2 in the Co-Crystal Structure of the Sars-COV2 Main Protease NSP5 with An Uracil-Carrying X77-Like Inhibitor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Co-Crystal Structure of the Sars-COV2 Main Protease NSP5 with An Uracil-Carrying X77-Like Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Na404

b:30.8
occ:1.00
O B:GLY120 2.3 26.4 1.0
O B:MET17 2.3 23.8 1.0
O B:HOH569 2.4 27.8 1.0
O B:HOH586 2.5 32.5 1.0
O B:HOH520 2.7 26.0 1.0
N17 B:YQN401 2.8 32.1 1.0
C B:MET17 3.3 23.7 1.0
C B:GLY120 3.3 26.4 1.0
C16 B:YQN401 3.5 32.1 1.0
C18 B:YQN401 3.8 32.1 1.0
N B:VAL18 4.0 24.0 1.0
CA B:VAL18 4.0 24.7 1.0
CA B:GLY120 4.1 25.9 1.0
N B:GLY71 4.1 32.2 1.0
CB B:MET17 4.2 22.9 1.0
CA B:MET17 4.2 22.9 1.0
N B:SER121 4.3 25.4 1.0
CA B:SER121 4.4 26.2 1.0
CD B:PRO122 4.5 24.7 1.0
N B:MET17 4.7 22.4 1.0
C B:VAL18 4.8 25.1 1.0
O B:HOH582 4.8 29.6 1.0
C15 B:YQN401 4.8 32.1 1.0
CA B:ALA70 4.8 30.9 1.0
O B:GLU14 4.8 22.4 1.0
CA B:GLY71 4.9 33.6 1.0
C B:ALA70 5.0 32.0 1.0

Reference:

N.Altincekic, N.Jores, F.Lohr, C.Richter, C.Ehrhardt, M.J.J.Blommers, H.Berg, S.Ozturk, S.L.Gande, V.Linhard, J.Orts, M.J.Abi Saad, M.Butikofer, J.Kaderli, B.G.Karlsson, U.Brath, M.Hedenstrom, G.Grobner, U.H.Sauer, A.Perrakis, J.Langer, L.Banci, F.Cantini, M.Fragai, D.Grifagni, T.Barthel, J.Wollenhaupt, M.S.Weiss, A.Robertson, A.Bax, S.Sreeramulu, H.Schwalbe. Targeting the Main Protease (M Pro , NSP5) By Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies. Acs Chem.Biol. 2024.
ISSN: ESSN 1554-8937
PubMed: 38232960
DOI: 10.1021/ACSCHEMBIO.3C00720
Page generated: Wed Oct 9 12:56:25 2024

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