MolNFT v1 · #100287 · protein
Crystal structure of the campylobacter jejuni cmec outer membrane channel
4MT4: “Crystal structure of the campylobacter jejuni cmec outer membrane channel”. X-ray diffraction, 2 ligands (3PK, SO4), 20 pockets (best druggability 0.74). MolNFT v1 #100287 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4MT4
- Type
- protein
- Length
- 1,417 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cmec
- UniProt
- Q8RTE3
- Ligands
- 3PK, SO4
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 62% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Cmec | protein | 472 | 62% helix, 12% strand | Q8RTE3 |
| B | Cmec | protein | 473 | 62% helix, 12% strand | Q8RTE3 |
Ligands and binding sites
- 3PK · (2S)-1-(pentanoyloxy)propan-2-yl hexanoate · ligand · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- C8E · (hydroxyethyloxy)tri(ethyloxy)octane · additive · 18 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 846 | 0.74 | 0.78 | 89 | empty |
| 2 | 146 | 0.59 | 0.83 | 27 | empty |
| 3 | 145 | 0.57 | 0.82 | 26 | empty |
| 4 | 116 | 0.54 | 0.83 | 25 | empty |
| 5 | 122 | 0.49 | 0.80 | 21 | empty |
Interfaces
3 interfaces between chains.
- B–C · 3206 Ų buried · 43 hydrogen bonds · protein-protein
- A–C · 3204 Ų buried · 43 hydrogen bonds · protein-protein
- A–B · 3180 Ų buried · 43 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 4MT4 · Crystal structure of the Campylobacter jejuni CmeC outer membrane channel · 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 Q8RTE3
- Elsewhere: RCSB PDB 4MT4 · PDBe 4MT4 · UniProt Q8RTE3
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