MolNFT v1 · #150234 · protein
Exoenzyme S from pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form bound to carba-NAD
6GNK · 14-3-3 protein BETA/ALPHA: “Exoenzyme S from pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form…”. X-ray diffraction, 1 ligand (CNA), 7 pockets (best druggability 0.63). MolNFT v1 #150234 on…
- PDB
- 6GNK
- Type
- protein
- Length
- 662 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
- CNA
- Pockets
- 7 · best druggability 0.63
Structure
x-ray diffraction · 3 distinct chains · 68% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 14-3-3 protein BETA/ALPHA | protein | 232 | 82% helix, 0% strand | P31946 |
| B | 14-3-3 protein BETA/ALPHA | protein | 230 | 82% helix, 0% strand | P31946 |
| C | Exoenzyme S | protein | 200 | 37% helix, 22% strand | Q93SQ1 |
Ligands and binding sites
- CNA · Carba-nicotinamide-adenine-dinucleotide · ligand · chains C
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 246 | 0.63 | 0.82 | 34 | CNA |
| 2 | 326 | 0.56 | 0.76 | 24 | empty |
| 3 | 229 | 0.49 | 0.74 | 27 | empty |
| 4 | 50 | 0.38 | 0.81 | 12 | empty |
| 5 | 109 | 0.35 | 0.74 | 16 | empty |
Interfaces
2 interfaces between chains.
- A–C · 1665 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 1126 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 6GNK · 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 6GNK · PDBe 6GNK · UniProt P31946 · UniProt Q93SQ1
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