MolNFT v1 · #18519 · protein
HIV-1 protease dimer complexed with a-98881
1PRO: “HIV-1 protease dimer complexed with a-98881”. X-ray diffraction, 1 ligand (A88), 1 pocket (best druggability 0.70). MolNFT v1 #18519 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1PRO
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 protease
- EC
- 3.4.23.16
- UniProt
- P12499
- Ligands
- A88
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | HIV-1 protease (EC 3.4.23.16) | protein | 99 | 4% helix, 54% strand | P12499 |
Ligands and binding sites
- A88 · (5R,6R)-2,4-bis-(4-hydroxy-3-methoxybenzyl)-1,5-dibenzyl-3-oxo-6-hydroxy-1,2,4-triazacycloheptane · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
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 | 349 | 0.70 | 0.83 | 35 | A88 |
Interfaces
1 interface between chains.
- A–B · 1869 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 1PRO · HIV-1 protease dimer complexed with a-98881 · 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 P12499
- Elsewhere: RCSB PDB 1PRO · PDBe 1PRO · UniProt P12499
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