MolNFT v1 · #83939 · protein
Crystal structure of a T3SS complex from aeromonas hydrophila
3WXX · Acrh: “Crystal structure of a T3SS complex from aeromonas hydrophila”. X-ray diffraction, 1 ligand (MG), 20 pockets (best druggability 0.69). MolNFT v1 #83939 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3WXX
- Type
- protein
- Length
- 1,334 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acrh; Aopb
- UniProt
- Q6TLM1, Q6TLM0
- Ligands
- MG
- Pockets
- 20 · best druggability 0.69
Structure
x-ray diffraction · 3 distinct chains · 76% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Acrh | protein | 150 | 81% helix, 0% strand | Q6TLM1 |
| B, D, F, H | Aopb | protein | 183 | 68% helix, 0% strand | Q6TLM0 |
| E, G | Acrh | protein | 151 | 81% helix, 0% strand | Q6TLM1 |
Ligands and binding sites
- MG · Magnesium ion · metal · chains G, H
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 | 624 | 0.69 | 0.78 | 69 | empty |
| 2 | 696 | 0.69 | 0.76 | 63 | empty |
| 3 | 286 | 0.62 | 0.80 | 42 | empty |
| 4 | 284 | 0.60 | 0.79 | 43 | empty |
| 5 | 312 | 0.60 | 0.78 | 49 | empty |
Interfaces
12 interfaces between chains.
- G–H · 3294 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 3261 Ų buried · 31 hydrogen bonds · protein-protein
- E–F · 3242 Ų buried · 29 hydrogen bonds · protein-protein
- C–D · 3231 Ų buried · 33 hydrogen bonds · protein-protein
- A–H · 414 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 56 modified (engineered).
Compared structures
- 3WXX · Crystal Structure of a T3SS complex from Aeromonas hydrophila · 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 Q6TLM1
- Every structure of UniProt Q6TLM0
- Elsewhere: RCSB PDB 3WXX · PDBe 3WXX · UniProt Q6TLM1 · UniProt Q6TLM0
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