MolNFT v1 · #69060 · protein
Crystal structure of a rex-family transcriptional regulatory protein from streptococcus agalactiae complexed with NAD+
3KEO · Redox-sensing transcriptional repressor rex: “Crystal structure of a rex-family transcriptional regulatory protein from streptococcus agalactiae complexed…”. X-ray diffraction, 3 ligands (NAD, MG, CL), 6 pockets (best druggability…
- PDB
- 3KEO
- Type
- protein
- Length
- 413 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Redox-sensing transcriptional repressor rex
- UniProt
- Q8E565
- Ligands
- NAD, MG, CL
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Redox-sensing transcriptional repressor rex | protein | 206 | 44% helix, 17% strand | Q8E565 |
| B | Redox-sensing transcriptional repressor rex | protein | 207 | 43% helix, 17% strand | Q8E565 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 7 copies · chains A, B
- CL · Chloride ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 865 | 0.82 | 0.84 | 71 | CL, MG |
| 2 | 218 | 0.59 | 0.80 | 31 | empty |
| 3 | 184 | 0.57 | 0.81 | 26 | MG |
| 4 | 167 | 0.56 | 0.81 | 24 | MG, NAD |
| 5 | 184 | 0.55 | 0.79 | 29 | NAD |
Interfaces
1 interface between chains.
- A–B · 3258 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 3KEO · Crystal Structure of a Rex-family transcriptional regulatory protein from Streptococcus… · the same entry in another collection · chain A against A, TM-score 1.00
- Q8E565 · AlphaFold monomer V2.0 prediction for redox-sensing transcriptional repressor rex (Q8E565) · a predicted model of the same protein · chain A against A, TM-score 0.92
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 Q8E565
- Elsewhere: RCSB PDB 3KEO · PDBe 3KEO · UniProt Q8E565
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