Research workbench
Ketopiperazine-based renin inhibitors: optimization of the C ring
Analyse Ketopiperazine-based renin inhibitors: optimization of the C ring in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2G20
- Type
- protein
- Length
- 666 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Renin
- EC
- 3.4.23.15
- UniProt
- P00797
- Ligands
- L1A
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Renin (EC 3.4.23.15) | protein | 333 | 16% helix, 44% strand | P00797 |
Ligands and binding sites
- L1A · N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 605 | 0.76 | 0.82 | 54 | L1A |
| 2 | 506 | 0.74 | 0.82 | 48 | L1A |
| 3 | 76 | 0.38 | 0.78 | 16 | empty |
| 4 | 83 | 0.37 | 0.77 | 17 | empty |
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 2G20 · Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring · the same entry in another collection · chain B against B, 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 P00797
- Elsewhere: RCSB PDB 2G20 · PDBe 2G20 · UniProt P00797
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.