MolNFT v1 · #150233 · protein
Exoenzyme S from pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form in complex with STO1101
6GNJ · 14-3-3 protein BETA/ALPHA: “Exoenzyme S from pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form in…”. X-ray diffraction, 1 ligand (F4W), 6 pockets (best druggability 0.64). MolNFT v1 #150233 on…
- PDB
- 6GNJ
- Type
- protein
- Length
- 671 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 14-3-3 protein BETA/ALPHA; Exoenzyme S
- UniProt
- P31946, Q93SQ1
- Ligands
- F4W
- Pockets
- 6 · best druggability 0.64
Structure
x-ray diffraction · 3 distinct chains · 68% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 14-3-3 protein BETA/ALPHA | protein | 231 | 82% helix, 0% strand | P31946 |
| B | 14-3-3 protein BETA/ALPHA | protein | 230 | 81% helix, 0% strand | P31946 |
| C | Exoenzyme S | protein | 210 | 37% helix, 21% strand | Q93SQ1 |
Ligands and binding sites
- F4W · 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid · ligand · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 208 | 0.64 | 0.83 | 30 | F4W |
| 2 | 320 | 0.54 | 0.75 | 26 | empty |
| 3 | 167 | 0.43 | 0.74 | 24 | empty |
| 4 | 83 | 0.39 | 0.77 | 21 | empty |
| 5 | 75 | 0.38 | 0.78 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1742 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 1100 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 656 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6GNJ · Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta… · the same entry in another collection · chain A against A, TM-score 1.00
- P31946 · AlphaFold monomer V2.0 prediction for 14-3-3 protein BETA/ALPHA (P31946) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P31946
- Every structure of UniProt Q93SQ1
- Elsewhere: RCSB PDB 6GNJ · PDBe 6GNJ · UniProt P31946 · UniProt Q93SQ1
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