MolNFT v1 · #54742 · protein
HIV-1 inhibitors with a tertiary-alcohol-containing transition-state mimic and various P2 and P1 prime substituents
2XYE · Protease: “HIV-1 inhibitors with a tertiary-alcohol-containing transition-state mimic and various P2 and P1 prime…”. X-ray diffraction, 1 ligand (CXG), 1 pocket (best druggability 0.72). MolNFT v1 #54742 on GenesisL1: 3D structure…
- PDB
- 2XYE
- 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
- P03366
- Ligands
- CXG
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease (EC 3.4.23.16) | protein | 99 | 4% helix, 55% strand | P03366 |
Ligands and binding sites
- CXG · Methyl N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate · 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 | 396 | 0.72 | 0.83 | 38 | CXG |
Interfaces
1 interface between chains.
- A–B · 1845 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 2XYE · HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2… · 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 P03366
- Elsewhere: RCSB PDB 2XYE · PDBe 2XYE · UniProt P03366
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