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Acyl-enzyme intermediate structure of SARS-cov-2 mpro in complex with its C-terminal autoprocessing sequence.

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PDB: 7KHP
Type: protein
Length: 612 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase
EC: 3.4.22.69
UniProt: P0DTD1
Pockets: 6 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 26% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	3C-like proteinase (EC 3.4.22.69)	protein	306	26% helix, 29% strand	P0DTD1

Ligands and binding sites

DMS · Dimethyl sulfoxide · additive · 3 copies · chains A, B

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

Pockets

6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1006	0.76	0.79	82	empty
2	253	0.63	0.81	45	DMS
3	365	0.54	0.73	48	empty
4	215	0.51	0.76	30	empty
5	194	0.48	0.75	29	DMS

Interfaces

1 interface between chains.

A–B · 1493 Å² buried · 42 hydrogen bonds · protein-protein

Compared structures

7KHP · Acyl-enzyme intermediate structure of SARS-CoV-2 Mpro in complex with its C-terminal… · the same entry in another collection · chain A against A, TM-score 1.00

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 P0DTD1
Elsewhere: RCSB PDB 7KHP · PDBe 7KHP · UniProt P0DTD1

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