MolNFT v1 · #182469 · protein
Crystal structure of SARS-cov-2 main protease (3CLPRO/MPRO) in complex with covalent inhibitor leupeptin
7MRR · 3C-like proteinase: “Crystal structure of SARS-cov-2 main protease (3CLPRO/MPRO) in complex with covalent inhibitor leupeptin”. X-ray diffraction, 1 ligand (ACE), 1 pocket (best druggability 0.28). MolNFT v1 #182469 on GenesisL1: 3D…
- PDB
- 7MRR
- Type
- protein
- Length
- 309 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase; Leupeptin
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Ligands
- ACE
- Pockets
- 1 · best druggability 0.28
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 306 | 25% helix, 28% strand | P0DTD1 |
| B | Leupeptin | protein | 3 | 0% helix, 33% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 57 | 0.28 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 400 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, nonstandard).
Compared structures
- 7MRR · Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent… · 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 7MRR · PDBe 7MRR · UniProt P0DTD1
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