MolNFT v1 · #74432 · protein
Potent macrocyclic renin inhibitors
3OWN: “Potent macrocyclic renin inhibitors”. X-ray diffraction, 3 ligands (3OX, 3OW, NA), 6 pockets (best druggability 0.82). MolNFT v1 #74432 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3OWN
- Type
- protein
- Length
- 668 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
- 3OX, 3OW, NA
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Renin (EC 3.4.23.15) | protein | 334 | 16% helix, 46% strand | P00797 |
| B | Renin (EC 3.4.23.15) | protein | 334 | 16% helix, 46% strand | P00797 |
Ligands and binding sites
- 3OX · (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide · ligand · chains A
- 3OW · (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide · ligand · chains B
- NA · Sodium ion · metal · 2 copies · chains A
- ACT · Acetate ion · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 593 | 0.82 | 0.88 | 61 | empty |
| 2 | 655 | 0.75 | 0.81 | 59 | ACT, 3OX |
| 3 | 537 | 0.74 | 0.82 | 52 | 3OW |
| 4 | 289 | 0.60 | 0.79 | 29 | empty |
| 5 | 273 | 0.57 | 0.78 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 887 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 3OWN · Potent macrocyclic 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 3OWN · PDBe 3OWN · UniProt P00797
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