MolNFT v1 · #158926 · protein
Crystal structure of C9S disulfide state of sulfide-responsive transcriptional repressor (sqrr) from rhodobacter capsulatus.
6O8O · Transcriptional regulator, arsr family: “Crystal structure of C9S disulfide state of sulfide-responsive transcriptional repressor (sqrr) from…”. X-ray diffraction, 2 ligands (SO4, CL), 2 pockets (best druggability 0.64). MolNFT v1…
- PDB
- 6O8O
- Type
- protein
- Length
- 400 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator, arsr family
- UniProt
- D5AT91
- Ligands
- SO4, CL
- Pockets
- 2 · best druggability 0.64
Structure
x-ray diffraction · 4 distinct chains · 60% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator, arsr family | protein | 97 | 61% helix, 12% strand | D5AT91 |
| B | Transcriptional regulator, arsr family | protein | 108 | 59% helix, 11% strand | D5AT91 |
| C | Transcriptional regulator, arsr family | protein | 96 | 58% helix, 13% strand | D5AT91 |
| D | Transcriptional regulator, arsr family | protein | 99 | 60% helix, 11% strand | D5AT91 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 10 copies · chains A, B, D, C
- CL · Chloride ion · ion · 2 copies · chains A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 50 | 0.64 | 0.95 | 14 | empty |
| 2 | 119 | 0.38 | 0.74 | 19 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1519 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 1485 Ų buried · 9 hydrogen bonds · protein-protein
- B–D · 710 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 75 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 60 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 13 modified, 4 disulfide (engineered, disulfide).
Compared structures
- 6O8O · Crystal Structure of C9S disulfide state of Sulfide-responsive transcriptional repressor… · 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 D5AT91
- Elsewhere: RCSB PDB 6O8O · PDBe 6O8O · UniProt D5AT91
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