MolNFT v1 · #76973 · protein
Crystal structures of multidrug-resistant HIV-1 protease in complex with mechanism-based aspartyl protease inhibitors.
3R0W · Multidrug-resistant clinical isolate 769 HIV-1 protease: “Crystal structures of multidrug-resistant HIV-1 protease in complex with mechanism-based aspartyl protease…”. X-ray diffraction, 1 ligand (RSY), 1 pocket (best druggability…
- PDB
- 3R0W
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multidrug-resistant clinical isolate 769 HIV-1 protease
- UniProt
- Q000H7
- Ligands
- RSY
- Pockets
- 1 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Multidrug-resistant clinical isolate 769 HIV-1 protease | protein | 99 | 7% helix, 52% strand | Q000H7 |
Ligands and binding sites
- RSY · N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide · 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 | 578 | 0.61 | 0.73 | 45 | RSY |
Interfaces
1 interface between chains.
- A–B · 1522 Ų buried · 37 hydrogen bonds · protein-protein
Compared structures
- 3R0W · Crystal Structures of Multidrug-resistant HIV-1 Protease in Complex with Mechanism-Based… · 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
- Elsewhere: RCSB PDB 3R0W · PDBe 3R0W · UniProt Q000H7
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