MolNFT v1 · #59228 · protein
Crystal structure of the transcription regulator marr from oenococcus oeni psu-1
3BRO · Transcriptional regulator: “Crystal structure of the transcription regulator marr from oenococcus oeni psu-1”. X-ray diffraction, 1 ligand (CL), 5 pockets (best druggability 0.63). MolNFT v1 #59228 on GenesisL1: 3D structure…
- PDB
- 3BRO
- Type
- protein
- Length
- 544 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator
- UniProt
- Q04CY6
- Ligands
- CL
- Pockets
- 5 · best druggability 0.63
Structure
x-ray diffraction · 4 distinct chains · 67% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator | protein | 135 | 67% helix, 8% strand | Q04CY6 |
| B | Transcriptional regulator | protein | 140 | 66% helix, 8% strand | Q04CY6 |
| C | Transcriptional regulator | protein | 135 | 67% helix, 7% strand | Q04CY6 |
| D | Transcriptional regulator | protein | 134 | 66% helix, 8% strand | Q04CY6 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 241 | 0.63 | 0.82 | 35 | empty |
| 2 | 124 | 0.60 | 0.85 | 28 | empty |
| 3 | 127 | 0.56 | 0.83 | 33 | empty |
| 4 | 147 | 0.56 | 0.82 | 28 | GOL |
| 5 | 59 | 0.40 | 0.81 | 16 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2448 Ų buried · 20 hydrogen bonds · protein-protein
- C–D · 2069 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 394 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 302 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 202 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 25 modified (engineered).
Compared structures
- 3BRO · Crystal structure of the transcription regulator MarR from Oenococcus oeni PSU-1 · 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 Q04CY6
- Elsewhere: RCSB PDB 3BRO · PDBe 3BRO · UniProt Q04CY6
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