MolNFT v1 · #68629 · protein
New classes of potent and bioavailable human renin inhibitors
3K1W: “New classes of potent and bioavailable human renin inhibitors”. X-ray diffraction, 4 ligands (BFX, HSQ, NAG), 2 pockets (best druggability 0.78). MolNFT v1 #68629 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3K1W
- Type
- protein
- Length
- 670 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
- BFX, HSQ, NAG, CL
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Renin (EC 3.4.23.15) | protein | 333 | 16% helix, 46% strand | P00797 |
| B | Renin (EC 3.4.23.15) | protein | 337 | 15% helix, 44% strand | P00797 |
Ligands and binding sites
- BFX · 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-chlorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-carboxamide · ligand · 2 copies · chains A, B
- HSQ · 2-acetylamino-2-deoxy-alpha-L-idopyranose · ligand · chains B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- CL · Chloride ion · ion · chains B
- FMT · Formic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 999 | 0.78 | 0.80 | 110 | BFX, CL, FMT |
| 2 | 848 | 0.76 | 0.80 | 88 | BFX, FMT |
Interfaces
1 interface between chains.
- A–B · 800 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 1 covalent, 1 glycan (disulfide, covalent ligand, N-glycosylation).
Compared structures
- 3K1W · New Classes of Potent and Bioavailable Human 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 3K1W · PDBe 3K1W · UniProt P00797
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