Research workbench
Inactivation of subtilisin carlsberg by N-(tert-butoxycarbonyl-alanyl- prolyl-phenylalanyl)-O-benzol hydroxylamine: formation of covalent enzyme-inhibitor linkage in the form of a carbamate derivative
Analyse Inactivation of subtilisin carlsberg by N-(tert-butoxycarbonyl-alanyl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1SCN
- Type
- protein
- Length
- 274 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Subtilisin carlsberg
- EC
- 3.4.21.62
- UniProt
- P00780
- Ligands
- 0EF, CA, NA
- Pockets
- 1 · best druggability 0.37
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Subtilisin carlsberg (EC 3.4.21.62) | protein | 274 | 29% helix, 20% strand | P00780 |
Ligands and binding sites
- 0EF · N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide · ligand · chains E
- CA · Calcium ion · metal · 2 copies · chains E
- NA · Sodium ion · metal · 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 89 | 0.37 | 0.76 | 26 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 1SCN · Inactivation of subtilisin carlsberg by N-(tert-butoxycarbonyl-alanyl-prolyl-phenylalanyl)… · the same entry in another collection · chain E against E, TM-score 1.00
- P00780 · AlphaFold monomer V2.0 prediction for subtilisin carlsberg (P00780) · a predicted model of the same protein · chain E 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 P00780
- Elsewhere: RCSB PDB 1SCN · PDBe 1SCN · UniProt P00780
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