MolNFT v1 · #67453 · protein
Crystal structure of a rex-family repressor R90D mutant from thermus aquaticus
3IKV · Redox-sensing transcriptional repressor rex: “Crystal structure of a rex-family repressor R90D mutant from thermus aquaticus”. X-ray diffraction, 1 ligand (CA), 5 pockets (best druggability 0.67). MolNFT v1 #67453 on GenesisL1: 3D…
- PDB
- 3IKV
- Type
- protein
- Length
- 411 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Redox-sensing transcriptional repressor rex
- UniProt
- Q72I39
- Ligands
- CA
- Pockets
- 5 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Redox-sensing transcriptional repressor rex | protein | 206 | 42% helix, 18% strand | Q72I39 |
| B | Redox-sensing transcriptional repressor rex | protein | 205 | 42% helix, 19% strand | Q72I39 |
Ligands and binding sites
- CA · Calcium ion · metal
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 | 756 | 0.67 | 0.75 | 69 | empty |
| 2 | 474 | 0.67 | 0.78 | 63 | empty |
| 3 | 240 | 0.63 | 0.81 | 38 | empty |
| 4 | 178 | 0.51 | 0.78 | 20 | empty |
| 5 | 84 | 0.33 | 0.74 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2749 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 3IKV · Crystal structure of a Rex-family repressor R90D mutant from Thermus aquaticus · the same entry in another collection · chain A against A, TM-score 1.00
- Q72I39 · AlphaFold monomer V2.0 prediction for redox-sensing transcriptional repressor rex (Q72I39) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 Q72I39
- Elsewhere: RCSB PDB 3IKV · PDBe 3IKV · UniProt Q72I39
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