MolNFT v2 · #211690 · protein

Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (S144A) in complex with protease inhibitor Nirmatrelvir

8H7W · 3C-like proteinase nsp5: “Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (S144A) in complex with protease inhibitor…”. X-ray diffraction at 1.6, 1 ligand (4WI), 2 pockets (best druggability 0.52). MolNFT v2 #211690 on…

PDB: 8H7W
Type: protein
Length: 305 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.6
Source: Severe acute respiratory syndrome coronavirus 2
Molecule: 3C-like proteinase nsp5
EC: 3.4.22.69
UniProt: P0DTC1
Ligands: 4WI
Pockets: 2 · best druggability 0.52

Structure

x-ray diffraction · resolution 1.6 · 1 distinct chain · 26% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase nsp5 (EC 3.4.22.69)	protein	305	26% helix, 30% strand	P0DTC1

Ligands and binding sites

4WI · (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	197	0.52	0.78	24	4WI
2	158	0.44	0.75	24	empty

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P0DTC1
Elsewhere: RCSB PDB 8H7W · PDBe 8H7W · UniProt P0DTC1

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