MolNFT v1 · #5109 · protein
Endothiapepsin complex with renin inhibitor merck-kgaa-EMD61395
1E81: “Endothiapepsin complex with renin inhibitor merck-kgaa-EMD61395”. X-ray diffraction, 1 ligand (M91), 1 pocket (best druggability 0.60). MolNFT v1 #5109 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1E81
- Type
- protein
- Length
- 330 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Endothiapepsin
- EC
- 3.4.23.23
- UniProt
- P11838
- Ligands
- M91
- Pockets
- 1 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Endothiapepsin (EC 3.4.23.23) | protein | 330 | 12% helix, 45% strand | P11838 |
Ligands and binding sites
- M91 · (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate · ligand · chains E
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 | 325 | 0.60 | 0.77 | 40 | M91 |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
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 P11838
- Elsewhere: RCSB PDB 1E81 · PDBe 1E81 · UniProt P11838
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