MolNFT v1 · #187571 · protein
Btscov-RF1.2004 papain-like protease bound to the non-covalent inhibitor 37
7SKR · 3C-like proteinase: “Btscov-RF1.2004 papain-like protease bound to the non-covalent inhibitor 37”. X-ray diffraction, 2 ligands (9OZ, ZN), 2 pockets (best druggability 0.51). MolNFT v1 #187571 on GenesisL1: 3D structure, binding…
- PDB
- 7SKR
- Type
- protein
- Length
- 314 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- EC
- 3.4.19.12, 3.4.22.69
- UniProt
- Q0QDZ2
- Ligands
- 9OZ, ZN
- Pockets
- 2 · best druggability 0.51
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.19.12, 3.4.22.69) | protein | 314 | 26% helix, 36% strand | Q0QDZ2 |
Ligands and binding sites
- 9OZ · N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 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 | 75 | 0.51 | 0.84 | 19 | empty |
| 2 | 108 | 0.41 | 0.76 | 18 | 9OZ |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 7SKR · BtSCoV-Rf1.2004 Papain-Like protease bound to the non-covalent inhibitor 37 · 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 Q0QDZ2
- Elsewhere: RCSB PDB 7SKR · PDBe 7SKR · UniProt Q0QDZ2
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