MolNFT v1 · #186702 · protein
Room temperature X-ray structure of SARS-cov-2 main protease (mpro) in complex with hl-3-70
7RMT · 3C-like proteinase: “Room temperature X-ray structure of SARS-cov-2 main protease (mpro) in complex with hl-3-70”. X-ray diffraction, 1 ligand (5ZN), 2 pockets (best druggability 0.52). MolNFT v1 #186702 on GenesisL1: 3D structure…
- PDB
- 7RMT
- Type
- protein
- Length
- 306 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Ligands
- 5ZN
- Pockets
- 2 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 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 |
Ligands and binding sites
- 5ZN · 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 189 | 0.52 | 0.78 | 24 | 5ZN |
| 2 | 160 | 0.44 | 0.75 | 30 | empty |
Compared structures
- 7RMT · Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with… · 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 7RMT · PDBe 7RMT · UniProt P0DTD1
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