Research workbench
Crystal structure of HIV protease complexed with methyl N-[(1S)-1-[[2- [(3S)-3-[(4-AMINOPHENYL)METHYLAMINO]-4-hydroxy- BUTYL]PHENYL]CARBAMOYL]-2,2-diphenyl-ETHYL]CARBAMATE
Analyse Crystal structure of HIV protease complexed with methyl N-[(1S)-1-[[2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5IVR
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- UniProt
- Q77VV3
- Ligands
- 6EG, CL
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease | protein | 99 | 7% helix, 54% strand | Q77VV3 |
Ligands and binding sites
- 6EG · N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide · ligand · chains A, B
- CL · Chloride ion · ion · 4 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 | 408 | 0.71 | 0.82 | 42 | CL, 6EG |
Interfaces
1 interface between chains.
- A–B · 1858 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 5IVR · Crystal Structure of HIV Protease complexed with methyl… · 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 Q77VV3
- Elsewhere: RCSB PDB 5IVR · PDBe 5IVR · UniProt Q77VV3
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