Research workbench
HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor
Analyse HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3QIH
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- EC
- 3.4.23.16
- UniProt
- P03367
- Ligands
- FG7, NI7, CL
- Pockets
- 1 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease (EC 3.4.23.16) | protein | 99 | 7% helix, 55% strand | P03367 |
Ligands and binding sites
- FG7 · ethyl 3-aminobenzoate · ligand · 2 copies · chains A, B
- NI7 · (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione · ligand · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- PGE · Triethylene glycol · additive · chains 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 | 378 | 0.74 | 0.85 | 33 | FG7, NI7 |
Interfaces
1 interface between chains.
- A–B · 1838 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 3QIH · HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel 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 P03367
- Elsewhere: RCSB PDB 3QIH · PDBe 3QIH · UniProt P03367
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