Research workbench
P1' extended HIV-1 protease inhibitors encompassing a tertiary alcohol in the transition-state mimicking scaffold
Analyse P1' extended HIV-1 protease inhibitors encompassing a tertiary alcohol in the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2CEM
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pol protein
- EC
- 3.4.23.16
- UniProt
- Q8Q3H0
- Ligands
- 2AH
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pol protein (EC 3.4.23.16) | protein | 99 | 4% helix, 54% strand | Q8Q3H0 |
Ligands and binding sites
- 2AH · {(1S)-1-[N'-[(2S)-2-hydroxy-2-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-3-phenyl-propyl]-N'-[4-(pyridine-2-yl)-benzyl]-hydrazinocarbonyl]-2,2-dimethyl-propyl}-carbamic acid methyl ester · 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 | 404 | 0.72 | 0.83 | 46 | 2AH |
Interfaces
1 interface between chains.
- A–B · 1851 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 2CEM · P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in 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 Q8Q3H0
- Elsewhere: RCSB PDB 2CEM · PDBe 2CEM · UniProt Q8Q3H0
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