MolNFT v1 · #103504 · protein
Crystal structure of human adenovirus 8 protease with a nitrile inhibitor
4PIQ: “Crystal structure of human adenovirus 8 protease with a nitrile inhibitor”. X-ray diffraction, 1 ligand (3FS), 1 pocket (best druggability 0.45). MolNFT v1 #103504 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4PIQ
- Type
- protein
- Length
- 215 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease; Pvi
- UniProt
- B9A5C1, B9A5B9
- Ligands
- 3FS
- Pockets
- 1 · best druggability 0.45
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protease | protein | 204 | 43% helix, 17% strand | B9A5C1 |
| B | Pvi | protein | 11 | 0% helix, 64% strand | B9A5B9 |
Ligands and binding sites
- 3FS · N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide · ligand · chains A
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 | 149 | 0.45 | 0.76 | 27 | 3FS |
Interfaces
1 interface between chains.
- A–B · 927 Ų buried · 25 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 4PIQ · Crystal structure of human adenovirus 8 protease with a nitrile inhibitor · 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 B9A5C1
- Every structure of UniProt B9A5B9
- Elsewhere: RCSB PDB 4PIQ · PDBe 4PIQ · UniProt B9A5C1 · UniProt B9A5B9
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