MolNFT v1 · #168257 · protein
Crystal structure of 6X-his tagged smcr
6WAE · Luxr family transcriptional regulator: “Crystal structure of 6X-his tagged smcr”. X-ray diffraction, 1 ligand (SO4), 9 pockets (best druggability 0.76). MolNFT v1 #168257 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6WAE
- Type
- protein
- Length
- 805 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Luxr family transcriptional regulator
- UniProt
- Q9L8G8
- Ligands
- SO4
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Luxr family transcriptional regulator | protein | 201 | 69% helix, 1% strand | Q9L8G8 |
| B | Luxr family transcriptional regulator | protein | 202 | 69% helix, 0% strand | Q9L8G8 |
| C | Luxr family transcriptional regulator | protein | 203 | 68% helix, 1% strand | Q9L8G8 |
| D | Luxr family transcriptional regulator | protein | 199 | 72% helix, 1% strand | Q9L8G8 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 5 copies · chains B, C, D
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 389 | 0.76 | 0.86 | 35 | empty |
| 2 | 382 | 0.75 | 0.86 | 46 | empty |
| 3 | 415 | 0.73 | 0.83 | 46 | EDO |
| 4 | 242 | 0.72 | 0.87 | 42 | EDO |
| 5 | 246 | 0.65 | 0.82 | 39 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1645 Ų buried · 20 hydrogen bonds · protein-protein
- C–D · 1569 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 212 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6WAE · Crystal Structure of 6X-His tagged SmcR · 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 Q9L8G8
- Elsewhere: RCSB PDB 6WAE · PDBe 6WAE · UniProt Q9L8G8
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