Research workbench
Crystal structure of lysine sulfonamide inhibitor reveals the displacement of the conserved flap water molecule in HIV-1 protease
Analyse Crystal structure of lysine sulfonamide inhibitor reveals the displacement of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2Q3K
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- UniProt
- O38732
- Ligands
- MUW, PO4
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease | protein | 99 | 4% helix, 55% strand | O38732 |
Ligands and binding sites
- MUW · N-{(5S)-5-[{[4-(aminomethyl)phenyl]sulfonyl}(isobutyl)amino]-6-hydroxyhexyl}-nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide · ligand · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · 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 | 382 | 0.70 | 0.82 | 35 | MUW |
Interfaces
1 interface between chains.
- A–B · 1816 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 2Q3K · Crystal Structure of Lysine Sulfonamide Inhibitor Reveals the Displacement of the… · 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 O38732
- Elsewhere: RCSB PDB 2Q3K · PDBe 2Q3K · UniProt O38732
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