Research workbench
Molecular insights into clinically isolated ompc mutants and their role in multi-drug resistance (OMPC26)
Analyse Molecular insights into clinically isolated ompc mutants and their role in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2XE5
- Type
- protein
- Length
- 2,058 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Outer membrane porin C
- UniProt
- Q9K597
- Ligands
- D12, D10, HP6, OES, ASZ, SO4
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 8% helix, 57% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Outer membrane porin C | protein | 343 | 8% helix, 57% strand | Q9K597 |
Ligands and binding sites
- D12 · Dodecane · ligand · 6 copies · chains A, C, E, F
- D10 · Decane · ligand · 6 copies · chains A, D, E, C, B
- HP6 · Heptane · ligand · 3 copies · chains B, C, D, F
- OES · N-octyl-2-hydroxyethyl sulfoxide · ligand · 2 copies · chains A, B, D
- ASZ · 2-(dimethylamino)ethanesulfonic acid · ligand · chains B
- SO4 · Sulfate ion · ion · 6 copies · chains A, C, D, F
- HEX · Hexane · additive · 10 copies · chains A, B, C, E, F
- OCT · N-octane · additive · 10 copies · chains A, B, C, D, E, F
- C8E · (hydroxyethyloxy)tri(ethyloxy)octane · additive · 3 copies · chains A, B, D, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 131 | 0.81 | 0.97 | 31 | empty |
| 2 | 126 | 0.81 | 0.97 | 31 | empty |
| 3 | 1083 | 0.72 | 0.76 | 85 | SO4 |
| 4 | 1044 | 0.72 | 0.76 | 71 | SO4 |
| 5 | 1066 | 0.72 | 0.76 | 79 | SO4 |
Interfaces
7 interfaces between chains.
- A–B · 1599 Ų buried · 27 hydrogen bonds · protein-protein
- E–F · 1595 Ų buried · 27 hydrogen bonds · protein-protein
- D–F · 1592 Ų buried · 27 hydrogen bonds · protein-protein
- B–C · 1589 Ų buried · 27 hydrogen bonds · protein-protein
- A–C · 1584 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 2XE5 · Molecular insights into clinically isolated OmpC mutants and their role in multi-drug… · 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 Q9K597
- Elsewhere: RCSB PDB 2XE5 · PDBe 2XE5 · UniProt Q9K597
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