MolNFT v1 · #2777 · protein
Alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors as a result of concerted structural change in 80'S loop.
1C70 · Protein (protease): “Alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors as a result of…”. X-ray diffraction, 1 ligand (L75), 1 pocket (best druggability 0.70). MolNFT v1 #2777 on GenesisL1: 3D…
- PDB
- 1C70
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (protease)
- EC
- 3.4.23.-
- UniProt
- O92103
- Ligands
- L75
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 56% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protein (protease) (EC 3.4.23.-) | protein | 99 | 4% helix, 56% strand | O92103 |
Ligands and binding sites
- L75 · N-[2(R)-hydroxy-1(S)-indanyl]-2(R)-phenylmethyl-4(S)-hydroxy-5-[4-[2-benzofuranylmethyl]-2(S)-[tert-butylaminocarbonyl]-piperazinyl]-pentaneamide · 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 | 387 | 0.70 | 0.82 | 35 | L75 |
Interfaces
1 interface between chains.
- A–B · 1798 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 1C70 · Alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors… · 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 O92103
- Elsewhere: RCSB PDB 1C70 · PDBe 1C70 · UniProt O92103
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