MolNFT v1 · #74356 · protein
MDR769 HIV-1 protease complexed with NC/P1 hepta-peptide
3OUB · Mdr HIV-1 protease: “MDR769 HIV-1 protease complexed with NC/P1 hepta-peptide”. X-ray diffraction, 1 pocket (best druggability 0.67). MolNFT v1 #74356 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3OUB
- Type
- protein
- Length
- 205 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mdr HIV-1 protease; NC/P1 substrate peptide
- UniProt
- Q000H7, Q9DZ78
- Pockets
- 1 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 7% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Mdr HIV-1 protease | protein | 99 | 7% helix, 52% strand | Q000H7 |
| P | NC/P1 substrate peptide | protein | 7 | 0% helix, 14% strand | Q9DZ78 |
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 469 | 0.67 | 0.78 | 47 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1533 Ų buried · 39 hydrogen bonds · protein-protein
- B–P · 449 Ų buried · 10 hydrogen bonds · protein-protein
- A–P · 285 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3OUB · MDR769 HIV-1 protease complexed with NC/p1 hepta-peptide · 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 Q000H7
- Every structure of UniProt Q9DZ78
- Elsewhere: RCSB PDB 3OUB · PDBe 3OUB · UniProt Q000H7 · UniProt Q9DZ78
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