MolNFT v1 · #151593 · protein
Crystal structure of the oxidized form of the transcription regulator rsrr
6HSD · RRF2 family transcriptional regulator: “Crystal structure of the oxidized form of the transcription regulator rsrr”. X-ray diffraction, 2 ligands (FES, CL), 6 pockets (best druggability 0.73). MolNFT v1 #151593 on GenesisL1: 3D…
- PDB
- 6HSD
- Type
- protein
- Length
- 644 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- RRF2 family transcriptional regulator
- UniProt
- F2RGC9
- Ligands
- FES, CL
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 56% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | RRF2 family transcriptional regulator | protein | 166 | 55% helix, 7% strand | F2RGC9 |
| B | RRF2 family transcriptional regulator | protein | 158 | 58% helix, 7% strand | F2RGC9 |
| C, D | RRF2 family transcriptional regulator | protein | 160 | 57% helix, 8% strand | F2RGC9 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 4 copies · chains A, C, B, D
- CL · Chloride ion · ion · 2 copies · chains C, B, D
- GOL · Glycerol · additive · 14 copies · chains A, C, B, D
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 3 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 191 | 0.73 | 0.89 | 23 | GOL |
| 2 | 221 | 0.73 | 0.88 | 29 | GOL, MES |
| 3 | 221 | 0.72 | 0.88 | 25 | GOL |
| 4 | 291 | 0.70 | 0.84 | 31 | GOL, MES |
| 5 | 233 | 0.49 | 0.75 | 30 | empty |
Interfaces
4 interfaces between chains.
- A–C · 2410 Ų buried · 25 hydrogen bonds · protein-protein
- B–D · 2380 Ų buried · 25 hydrogen bonds · protein-protein
- C–D · 298 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 23 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6HSD · Crystal structure of the oxidized form of the transcription regulator RsrR · 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 F2RGC9
- Elsewhere: RCSB PDB 6HSD · PDBe 6HSD · UniProt F2RGC9
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