MolNFT v1 · #3832 · protein
HIV-1 protease in complex with the inhibitor BEA435
1D4H: “HIV-1 protease in complex with the inhibitor BEA435”. X-ray diffraction, 1 ligand (BEH), 1 pocket (best druggability 0.70). MolNFT v1 #3832 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1D4H
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 protease
- EC
- 3.4.23.16
- UniProt
- P03366
- Ligands
- BEH
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | HIV-1 protease (EC 3.4.23.16) | protein | 99 | 7% helix, 55% strand | P03366 |
Ligands and binding sites
- BEH · 2,5-dibenzyloxy-3,4-dihydroxy-hexanedioic acid benzylamide (2-hydroxy-indan-1-yl)-amide · 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 | 324 | 0.70 | 0.84 | 37 | BEH |
Interfaces
1 interface between chains.
- A–B · 1860 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 1D4H · HIV-1 Protease in complex with the inhibitor BEA435 · 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 P03366
- Elsewhere: RCSB PDB 1D4H · PDBe 1D4H · UniProt P03366
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