MolNFT v1 · #58200 · protein
Structure of SARS 3CL protease with peptidic aldehyde inhibitor containing cyclohexyl side chain
3AVZ · 3C-like proteinase: “Structure of SARS 3CL protease with peptidic aldehyde inhibitor containing cyclohexyl side chain”. X-ray diffraction, 1 ligand (ACE), 1 pocket (best druggability 0.42). MolNFT v1 #58200 on GenesisL1: 3D…
- 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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