MolNFT v1 · #78904 · protein
Crystal structure of SARS coronavirus main protease complexed with ac- dsfdq-H (soaking)
3SNB · 3C-like proteinase: “Crystal structure of SARS coronavirus main protease complexed with ac- dsfdq-H (soaking)”. X-ray diffraction, 1 ligand (ACE), 2 pockets (best druggability 0.39). MolNFT v1 #78904 on GenesisL1: 3D structure…
- PDB
- 3SNB
- Type
- protein
- Length
- 311 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase; Peptide aldehyde inhibitor ac-dsfdq-H
- EC
- 3.4.22.-
- UniProt
- P0C6U8
- Ligands
- ACE
- Pockets
- 2 · best druggability 0.39
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.-) | protein | 306 | 25% helix, 28% strand | P0C6U8 |
| H | Peptide aldehyde inhibitor ac-dsfdq-H | protein | 5 | 0% helix, 20% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · chains A, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 110 | 0.39 | 0.75 | 21 | empty |
| 2 | 81 | 0.35 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–H · 523 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, nonstandard).
Compared structures
- 3SNB · Crystal structure of SARS coronavirus main protease complexed with Ac-DSFDQ-H (soaking) · 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 P0C6U8
- Elsewhere: RCSB PDB 3SNB · PDBe 3SNB · UniProt P0C6U8
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