MolNFT v1 · #79913 · protein
Crystal structure of HIV-1 protease mutant Q7K V32I L63I with a cyclic sulfonamide inhibitor
3TH9 · Gag-pol polyprotein: “Crystal structure of HIV-1 protease mutant Q7K V32I L63I with a cyclic sulfonamide inhibitor”. X-ray diffraction, 1 ligand (9Y9), 1 pocket (best druggability 0.73). MolNFT v1 #79913 on GenesisL1: 3D structure…
- PDB
- 3TH9
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Gag-pol polyprotein
- EC
- 3.4.23.16
- UniProt
- P0C6F2
- Ligands
- 9Y9
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Gag-pol polyprotein (EC 3.4.23.16) | protein | 99 | 4% helix, 55% strand | P0C6F2 |
Ligands and binding sites
- 9Y9 · tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate · ligand · 2 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 | 365 | 0.73 | 0.84 | 35 | 9Y9 |
Interfaces
1 interface between chains.
- A–B · 1867 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 3TH9 · Crystal Structure of HIV-1 Protease Mutant Q7K V32I L63I with a cyclic sulfonamide… · 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 P0C6F2
- Elsewhere: RCSB PDB 3TH9 · PDBe 3TH9 · UniProt P0C6F2
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