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Crystal structure of a putative organic hydroperoxide resistance protein with molecule of captopril bound in one of the active sites from vibrio cholerae O1 biovar eltor str. N16961
Analyse Crystal structure of a putative organic hydroperoxide resistance protein with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3LUS
- Type
- protein
- Length
- 292 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Organic hydroperoxide resistance protein
- UniProt
- Q9KKU4
- Ligands
- X8Z
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Organic hydroperoxide resistance protein | protein | 144 | 32% helix, 28% strand | Q9KKU4 |
| B | Organic hydroperoxide resistance protein | protein | 148 | 33% helix, 28% strand | Q9KKU4 |
Ligands and binding sites
- X8Z · L-captopril · ligand · chains A, B
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 | 135 | 0.65 | 0.87 | 17 | X8Z |
| 2 | 94 | 0.49 | 0.81 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 3512 Ų buried · 67 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 modified (engineered).
Compared structures
- 3LUS · Crystal structure of a putative organic hydroperoxide resistance protein with molecule of… · the same entry in another collection · 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 Q9KKU4
- Elsewhere: RCSB PDB 3LUS · PDBe 3LUS · UniProt Q9KKU4
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