MolNFT v1 · #174318 · protein
Crystal structure of the 2019-ncov main protease complexed with boceprevir
7BRP · 3C-like proteinase: “Crystal structure of the 2019-ncov main protease complexed with boceprevir”. X-ray diffraction, 1 ligand (U5G), 6 pockets (best druggability 0.76). MolNFT v1 #174318 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7BRP
- Type
- protein
- Length
- 602 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
- P0DTC1
- Ligands
- U5G
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | 3C-like proteinase (EC 3.4.22.69) | protein | 301 | 26% helix, 30% strand | P0DTC1 |
Ligands and binding sites
- U5G · boceprevir (bound form) · ligand · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 999 | 0.76 | 0.79 | 95 | empty |
| 2 | 298 | 0.54 | 0.75 | 56 | empty |
| 3 | 234 | 0.53 | 0.77 | 31 | U5G |
| 4 | 218 | 0.49 | 0.75 | 27 | U5G |
| 5 | 61 | 0.30 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- B–A · 1376 Ų buried · 34 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7BRP · Crystal structure of the 2019-nCoV main protease complexed with Boceprevir · the same entry in another collection · chain B against B, 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 P0DTC1
- Elsewhere: RCSB PDB 7BRP · PDBe 7BRP · UniProt P0DTC1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.