MolNFT v1 · #172785 · protein
Cocktail experiment G: fragments 216 and 338 at 90 mm concentration in complex with endothiapepsin
7ADG: “Cocktail experiment G: fragments 216 and 338 at 90 mm concentration in complex with endothiapepsin”. X-ray diffraction, 2 ligands (483, 8NE), 1 pocket (best druggability 0.57). MolNFT v1 #172785 on GenesisL1: 3D structure, binding…
- PDB
- 7ADG
- Type
- protein
- Length
- 330 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Endothiapepsin
- EC
- 3.4.23.22
- UniProt
- P11838
- Ligands
- 483, 8NE
- Pockets
- 1 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 11% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Endothiapepsin (EC 3.4.23.22) | protein | 330 | 11% helix, 45% strand | P11838 |
Ligands and binding sites
- 483 · 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide · ligand · chains A
- 8NE · [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · 5 copies · chains A
- GOL · Glycerol · additive · chains A
- ACT · Acetate ion · additive · chains A
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 | 300 | 0.57 | 0.77 | 36 | 483, 8NE |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7ADG · Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P11838 · AlphaFold monomer V2.0 prediction for endothiapepsin (P11838) · a predicted model of the same protein · 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 P11838
- Elsewhere: RCSB PDB 7ADG · PDBe 7ADG · UniProt P11838
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