MolNFT v1 · #31062 · protein
Structure of a non-peptide inhibitor complexed with HIV-1 protease: developing a cycle of structure-based drug design
2AID · Human immunodeficiency virus protease: “Structure of a non-peptide inhibitor complexed with HIV-1 protease: developing a cycle of structure-based…”. X-ray diffraction, 2 ligands (THK, CL), 1 pocket (best druggability 0.69). MolNFT…
- PDB
- 2AID
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Human immunodeficiency virus protease
- EC
- 3.4.23.16
- UniProt
- P03369
- Ligands
- THK, CL
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 6% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Human immunodeficiency virus protease (EC 3.4.23.16) | protein | 99 | 6% helix, 52% strand | P03369 |
Ligands and binding sites
- THK · 4-(4-chloro-phenyl)-1-{3-[2-(4-fluoro-phenyl)-[1,3]dithiolan-2-yl]-propyl}-piperidin-4-ol · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 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 | 402 | 0.69 | 0.81 | 34 | CL, THK |
Interfaces
1 interface between chains.
- A–B · 1803 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 2AID · Structure of a non-peptide inhibitor complexed with HIV-1 protease: developing a cycle of… · 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 P03369
- Elsewhere: RCSB PDB 2AID · PDBe 2AID · UniProt P03369
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