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NMR structure of the human rhinovirus 3C protease (serotype 14) with covalently bound ACE-lealfq-ethylpropionate inhibitor
Analyse NMR structure of the human rhinovirus 3C protease (serotype 14) with covalently… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2B0F
- Type
- protein
- Length
- 188 residues
- Chains
- 2
- Method
- solution nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Picornain 3C (protease 3C) (P3C); ACE-lealfq-ethylpropionate
- EC
- 3.4.22.28
- UniProt
- P03303
- Ligands
- ACE, CA1
- Pockets
- 1 · best druggability 0.35
Structure
solution nmr · 2 distinct chains · 11% helix, 57% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Picornain 3C (protease 3C) (P3C) (EC 3.4.22.28) | protein | 182 | 12% helix, 58% strand | P03303 |
| B | ACE-lealfq-ethylpropionate | protein | 6 | 0% helix, 50% strand | — |
Ligands and binding sites
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 | 51 | 0.35 | 0.79 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 599 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 2B0F · NMR Structure of the Human Rhinovirus 3C Protease (serotype 14) with covalently bound… · 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 P03303
- Elsewhere: RCSB PDB 2B0F · PDBe 2B0F · UniProt P03303
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