MolNFT v1 · #75906 · protein
Clinically useful alkyl amine renin inhibitors
3Q4B: “Clinically useful alkyl amine renin inhibitors”. X-ray diffraction, 3 ligands (RX5, NAG, CL), 1 pocket (best druggability 0.87). MolNFT v1 #75906 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3Q4B
- Type
- protein
- Length
- 674 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
- RX5, NAG, CL
- Pockets
- 1 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Renin (EC 3.4.23.15) | protein | 337 | 14% helix, 44% strand | P00797 |
Ligands and binding sites
- RX5 · methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- CL · Chloride ion · ion · 6 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 | 1143 | 0.87 | 0.88 | 114 | RX5, CL |
Interfaces
1 interface between chains.
- A–B · 862 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 3Q4B · Clinically Useful Alkyl Amine Renin 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 P00797
- Elsewhere: RCSB PDB 3Q4B · PDBe 3Q4B · UniProt P00797
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