Research workbench
Structure of the N-terminal domain of the E. COLI antitoxin mqsa (YGIT/B3021) in complex with the E. COLI toxin mqsr (YGIU/B3022)
Analyse Structure of the N-terminal domain of the E. COLI antitoxin mqsa (YGIT/B3021)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3HI2
- Type
- protein
- Length
- 317 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional regulator MQSA(YGIT); Motility quorum-sensing regulator mqsr
- UniProt
- Q46864, Q46865
- Ligands
- ZN
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 4 distinct chains · 31% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hth-type transcriptional regulator MQSA(YGIT) | protein | 70 | 27% helix, 43% strand | Q46864 |
| B | Motility quorum-sensing regulator mqsr | protein | 97 | 31% helix, 32% strand | Q46865 |
| C | Hth-type transcriptional regulator MQSA(YGIT) | protein | 59 | 31% helix, 41% strand | Q46864 |
| D | Motility quorum-sensing regulator mqsr | protein | 91 | 34% helix, 32% strand | Q46865 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 380 | 0.65 | 0.79 | 54 | GOL |
| 2 | 104 | 0.44 | 0.78 | 25 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1034 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 798 Ų buried · 16 hydrogen bonds · protein-protein
- A–D · 278 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 240 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 155 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3HI2 · Structure of the N-terminal domain of the E. coli antitoxin MqsA (YgiT/b3021) in complex… · the same entry in another collection · chain D against D, TM-score 1.00
- Q46864 · AlphaFold monomer V2.0 prediction for antitoxin mqsa (Q46864) · a predicted model of the same protein · chain C against A, TM-score 0.97
- Q46865 · AlphaFold monomer V2.0 prediction for mRNA interferase toxin mqsr (Q46865) · a predicted model of the same protein · chain D against A, TM-score 0.96
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 Q46864
- Every structure of UniProt Q46865
- Elsewhere: RCSB PDB 3HI2 · PDBe 3HI2 · UniProt Q46864 · UniProt Q46865
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