MolNFT v1 · #173972 · protein
Mason-pfizer monkey virus protease mutant C7A/D26N/C106A in complex with peptidomimetic inhibitor
7BGU · Gag-pro-pol polyprotein: “Mason-pfizer monkey virus protease mutant C7A/D26N/C106A in complex with peptidomimetic inhibitor”. X-ray diffraction, 2 pockets (best druggability 0.70). MolNFT v1 #173972 on GenesisL1: 3D structure…
- PDB
- 7BGU
- Type
- protein
- Length
- 440 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Gag-pro-pol polyprotein; Peptidomimetic inhibitor
- EC
- 3.6.1.23, 3.4.23.-, 2.7.7.49, 2.7.7.7, 3.1.26.4, 2.7.7.-, 3.1.-.-
- UniProt
- P07572
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 4 distinct chains · 8% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Gag-pro-pol polyprotein (EC 3.6.1.23, 3.4.23.-, 2.7.7.49, 2.7.7.7, 3.1.26.4, 2.7.7.-, 3.1.-.-) | protein | 106 | 8% helix, 41% strand | P07572 |
| B, D | Gag-pro-pol polyprotein (EC 3.6.1.23, 3.4.23.-, 2.7.7.49, 2.7.7.7, 3.1.26.4, 2.7.7.-, 3.1.-.-) | protein | 108 | 8% helix, 44% strand | P07572 |
| C | Gag-pro-pol polyprotein (EC 3.6.1.23, 3.4.23.-, 2.7.7.49, 2.7.7.7, 3.1.26.4, 2.7.7.-, 3.1.-.-) | protein | 104 | 9% helix, 39% strand | P07572 |
| G, F | Peptidomimetic inhibitor | protein | 7 | 0% helix, 29% strand | — |
Ligands and binding sites
- 1PE · Pentaethylene glycol · additive · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 526 | 0.70 | 0.80 | 60 | empty |
| 2 | 188 | 0.66 | 0.85 | 26 | empty |
Interfaces
8 interfaces between chains.
- A–B · 1678 Ų buried · 28 hydrogen bonds · protein-protein
- C–D · 1536 Ų buried · 32 hydrogen bonds · protein-protein
- D–G · 529 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 520 Ų buried · 6 hydrogen bonds · protein-protein
- B–F · 516 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (nonstandard).
Compared structures
- 7BGU · Mason-Pfizer Monkey Virus Protease mutant C7A/D26N/C106A in complex with peptidomimetic… · 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 P07572
- Elsewhere: RCSB PDB 7BGU · PDBe 7BGU · UniProt P07572
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