Research workbench
1.1 ångström resolution structure of the complex between the protein inhibitor, OMTKY3, and the serine protease, subtilisin carlsberg
Analyse 1.1 ångström resolution structure of the complex between the protein inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1R0R
- Type
- protein
- Length
- 325 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Subtilisin carlsberg; Ovomucoid
- EC
- 3.4.21.62
- UniProt
- P00780, P68390
- Ligands
- CA
- Pockets
- 2 · best druggability 0.52
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Subtilisin carlsberg (EC 3.4.21.62) | protein | 274 | 30% helix, 22% strand | P00780 |
| I | Ovomucoid | protein | 51 | 20% helix, 24% strand | P68390 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 239 | 0.52 | 0.76 | 31 | empty |
| 2 | 57 | 0.37 | 0.80 | 12 | empty |
Interfaces
1 interface between chains.
- E–I · 725 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 1R0R · 1.1 Angstrom Resolution Structure of the Complex Between the Protein Inhibitor, OMTKY3… · 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
- P68390 · AlphaFold monomer V2.0 prediction for ovomucoid (P68390) · a predicted model of the same protein · chain I against A, TM-score 0.96
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
- Every structure of UniProt P68390
- Elsewhere: RCSB PDB 1R0R · PDBe 1R0R · UniProt P00780 · UniProt P68390
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