MolNFT v1 · #19981 · protein
1.1 ångström resolution structure of the complex between the protein inhibitor, OMTKY3, and the serine protease, subtilisin carlsberg
1R0R: “1.1 ångström resolution structure of the complex between the protein inhibitor, OMTKY3, and the serine…”. X-ray diffraction, 1 ligand (CA), 2 pockets (best druggability 0.52). MolNFT v1 #19981 on GenesisL1: 3D structure, binding…
- 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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