MolNFT v1 · #7300 · protein
HIV-1 protease with cyclic sulfamide inhibitor, AHA047
1G2K · Protease retropepsin: “HIV-1 protease with cyclic sulfamide inhibitor, AHA047”. X-ray diffraction, 1 ligand (NM1), 1 pocket (best druggability 0.71). MolNFT v1 #7300 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1G2K
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease retropepsin
- EC
- 3.4.23.16
- UniProt
- P04587
- Ligands
- NM1
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease retropepsin (EC 3.4.23.16) | protein | 99 | 7% helix, 55% strand | P04587 |
Ligands and binding sites
- NM1 · 3-(7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis-phenoxymethyl-1L6-[1,2,7]thiadiazepan-2-ylmethyl)-N-methyl-benzamide · 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 | 358 | 0.71 | 0.83 | 37 | NM1 |
Interfaces
1 interface between chains.
- A–B · 1872 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 1G2K · HIV-1 protease with cyclic sulfamide inhibitor, AHA047 · 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 P04587
- Elsewhere: RCSB PDB 1G2K · PDBe 1G2K · UniProt P04587
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