MolNFT v1 · #118183 · protein
Structure of fipv main protease in complex with dual inhibitors
5EU8: “Structure of fipv main protease in complex with dual inhibitors”. X-ray diffraction, 4 ligands (02J, PJE, 010), 3 pockets (best druggability 0.48). MolNFT v1 #118183 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5EU8
- Type
- protein
- Length
- 303 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Main protease; N-[(5-methylisoxazol-3-YL)CARBONYL]ALANYL-L-valyl-N~1~…
- UniProt
- V9PIT1
- Ligands
- 02J, PJE, 010, ZN
- Pockets
- 3 · best druggability 0.48
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Main protease | protein | 300 | 23% helix, 28% strand | V9PIT1 |
| B | N-[(5-methylisoxazol-3-YL)CARBONYL]ALANYL-L-valyl-N~1~- ((1R,2Z)-4-(benzyloxy)-4-oxo-1-{[(3R)-2-oxopyrrolidin-3- YL]METHYL}BUT-2-enyl)-L-leucinamide | protein | 3 | 0% helix, 33% strand | — |
Ligands and binding sites
- 02J · 5-methyl-1,2-oxazole-3-carboxylic acid · ligand · chains A, B
- PJE · (E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid · ligand · chains A, B
- 010 · phenylmethanol · ligand · chains A, B
- ZN · Zinc ion · metal · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 177 | 0.48 | 0.76 | 32 | empty |
| 2 | 66 | 0.36 | 0.78 | 15 | 010 |
| 3 | 56 | 0.32 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 276 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 5EU8 · Structure of FIPV main protease in complex with dual inhibitors · 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 V9PIT1
- Elsewhere: RCSB PDB 5EU8 · PDBe 5EU8 · UniProt V9PIT1
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