MolNFT v1 · #68446 · protein
The structure of a putative marr family transcriptional regulator from clostridium acetobutylicum
3JW4 · Transcriptional regulator, MARR/EMRR family: “The structure of a putative marr family transcriptional regulator from clostridium acetobutylicum”. X-ray diffraction, 1 ligand (K), 3 pockets (best druggability 0.58). MolNFT v1 #68446…
- PDB
- 3JW4
- Type
- protein
- Length
- 381 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator, MARR/EMRR family
- UniProt
- Q97G83
- Ligands
- K
- Pockets
- 3 · best druggability 0.58
Structure
x-ray diffraction · 3 distinct chains · 71% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator, MARR/EMRR family | protein | 123 | 70% helix, 2% strand | Q97G83 |
| B | Transcriptional regulator, MARR/EMRR family | protein | 128 | 71% helix, 6% strand | Q97G83 |
| C | Transcriptional regulator, MARR/EMRR family | protein | 130 | 71% helix, 6% strand | Q97G83 |
Ligands and binding sites
- K · Potassium ion · metal · chains A
- GOL · Glycerol · additive · 2 copies · chains B, C
- IMD · Imidazole · additive · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 66 | 0.58 | 0.89 | 14 | IMD |
| 2 | 269 | 0.53 | 0.76 | 29 | empty |
| 3 | 148 | 0.52 | 0.79 | 21 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2118 Ų buried · 25 hydrogen bonds · protein-protein
- A–C · 553 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 256 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 modified (engineered).
Compared structures
- 3JW4 · The structure of a putative MarR family transcriptional regulator from Clostridium… · 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 Q97G83
- Elsewhere: RCSB PDB 3JW4 · PDBe 3JW4 · UniProt Q97G83
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