MolNFT v1 · #107427 · protein
Crystal structure of dual function transcriptional regulator merr from bacillus megaterium MB1
4UA2 · Regulatory protein: “Crystal structure of dual function transcriptional regulator merr from bacillus megaterium MB1”. X-ray diffraction, 20 pockets (best druggability 0.82). MolNFT v1 #107427 on GenesisL1: 3D structure, binding…
- PDB
- 4UA2
- Type
- protein
- Length
- 906 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Regulatory protein
- UniProt
- Q799U3
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 8 distinct chains · 68% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Regulatory protein | protein | 121 | 70% helix, 0% strand | Q799U3 |
| G | Regulatory protein | protein | 115 | 71% helix, 0% strand | Q799U3 |
| E | Regulatory protein | protein | 119 | 63% helix, 0% strand | Q799U3 |
| C | Regulatory protein | protein | 96 | 71% helix, 0% strand | Q799U3 |
| F | Regulatory protein | protein | 118 | 64% helix, 0% strand | Q799U3 |
| B | Regulatory protein | protein | 116 | 70% helix, 0% strand | Q799U3 |
| D | Regulatory protein | protein | 113 | 65% helix, 0% strand | Q799U3 |
| H | Regulatory protein | protein | 108 | 67% helix, 0% strand | Q799U3 |
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 | 1087 | 0.82 | 0.83 | 85 | empty |
| 2 | 204 | 0.71 | 0.88 | 21 | empty |
| 3 | 198 | 0.69 | 0.87 | 24 | empty |
| 4 | 171 | 0.68 | 0.87 | 22 | empty |
| 5 | 243 | 0.67 | 0.84 | 32 | empty |
Interfaces
20 interfaces between chains.
- G–H · 1950 Ų buried · 16 hydrogen bonds · protein-protein
- E–F · 1891 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 1880 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 1858 Ų buried · 12 hydrogen bonds · protein-protein
- A–G · 1119 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 45 modified (engineered).
Compared structures
- 4UA2 · Crystal structure of dual function transcriptional regulator MerR from Bacillus… · 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 Q799U3
- Elsewhere: RCSB PDB 4UA2 · PDBe 4UA2 · UniProt Q799U3
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