MolNFT v1 · #7995 · protein
HIV-1 protease (wild type) complexed with U89360E (inhibitor)
1GNO: “HIV-1 protease (wild type) complexed with U89360E (inhibitor)”. X-ray diffraction, 1 ligand (U0E), 1 pocket (best druggability 0.67). MolNFT v1 #7995 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1GNO
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 protease
- EC
- 2.7.7.49
- UniProt
- P03368
- Ligands
- U0E
- Pockets
- 1 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | HIV-1 protease (EC 2.7.7.49) | protein | 99 | 4% helix, 52% strand | P03368 |
Ligands and binding sites
- U0E · N-[[1-[N-acetamidyl]-[1-cyclohexylmethyl-2-hydroxy-4-isopropyl]-but-4-yl]-carbonyl]-glutaminyl-arginyl-amide · 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 | 332 | 0.67 | 0.82 | 36 | U0E |
Interfaces
1 interface between chains.
- A–B · 1869 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 1GNO · HIV-1 protease (wild type) complexed with U89360E (inhibitor) · 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 P03368
- Elsewhere: RCSB PDB 1GNO · PDBe 1GNO · UniProt P03368
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