MolNFT v1 · #19172 · protein
HIV-1 protease inhibitors wiih low nanomolar potency
1QBU: “HIV-1 protease inhibitors wiih low nanomolar potency”. X-ray diffraction, 1 ligand (846), 1 pocket (best druggability 0.70). MolNFT v1 #19172 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1QBU
- 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
- P04585
- Ligands
- 846
- 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 | P04585 |
Ligands and binding sites
- 846 · [4R--(1alpha,5alpha,7beta)]-3-[(cycloprophylmethyl)hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin] methyl-2-thiazolylbenzamide · 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 | 374 | 0.70 | 0.82 | 36 | 846 |
Interfaces
1 interface between chains.
- A–B · 1807 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 1QBU · HIV-1 protease inhibitors wiih low nanomolar potency · 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 P04585
- Elsewhere: RCSB PDB 1QBU · PDBe 1QBU · UniProt P04585
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