Research workbench
Structure of SARS 3CL protease with peptidic aldehyde inhibitor containing cyclohexyl side chain
Analyse Structure of SARS 3CL protease with peptidic aldehyde inhibitor containing… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3AVZ
- Type
- protein
- Length
- 305 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase; Peptide ACE-ser-ala-val-alc-his-H
- EC
- 3.4.22.69
- UniProt
- P0C6U8
- Ligands
- ACE
- Pockets
- 1 · best druggability 0.42
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 300 | 25% helix, 29% strand | P0C6U8 |
| B | Peptide ACE-ser-ala-val-alc-his-H | protein | 5 | 0% helix, 40% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · chains A, B
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 | 132 | 0.42 | 0.75 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 499 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified, 1 covalent (nonstandard, covalent ligand).
Compared structures
- 3AVZ · Structure of SARS 3CL protease with peptidic aldehyde inhibitor containing cyclohexyl… · 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 3AVZ · PDBe 3AVZ · UniProt P0C6U8
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