MolNFT v1 · #159175 · protein
X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with grl-001
6OGS: “X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with grl-001”. X-ray diffraction, 2 ligands (JDY, SO4), 2 pockets (best druggability 0.46). MolNFT v1 #159175 on GenesisL1: 3D structure, binding sites…
- PDB
- 6OGS
- Type
- protein
- Length
- 99 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- UniProt
- O38885
- Ligands
- JDY, SO4
- Pockets
- 2 · best druggability 0.46
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protease | protein | 99 | 7% helix, 49% strand | O38885 |
Ligands and binding sites
- JDY · (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 140 | 0.46 | 0.77 | 19 | empty |
| 2 | 66 | 0.29 | 0.73 | 19 | empty |
Compared structures
- 6OGS · X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with… · 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 O38885
- Elsewhere: RCSB PDB 6OGS · PDBe 6OGS · UniProt O38885
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