MolNFT v1 · #123658 · protein
Rhcc in complex with elemental sulfur
5JR5 · Tetrabrachion: “Rhcc in complex with elemental sulfur”. X-ray diffraction, 2 ligands (PS9, SO4), 4 pockets (best druggability 0.83). MolNFT v1 #123658 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5JR5
- Type
- protein
- Length
- 208 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tetrabrachion
- UniProt
- Q54436
- Ligands
- PS9, SO4
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 94% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Tetrabrachion | protein | 52 | 94% helix, 0% strand | Q54436 |
Ligands and binding sites
- PS9 · octathiocane · ligand · 2 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 3 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 133 | 0.83 | 0.99 | 17 | PS9 |
| 2 | 121 | 0.81 | 0.98 | 16 | PS9 |
| 3 | 90 | 0.77 | 0.97 | 17 | empty |
| 4 | 97 | 0.60 | 0.87 | 19 | empty |
Interfaces
6 interfaces between chains.
- A–D · 1095 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 1093 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 1080 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 1076 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 69 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5JR5 · RHCC in Complex with Elemental Sulfur · 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 Q54436
- Elsewhere: RCSB PDB 5JR5 · PDBe 5JR5 · UniProt Q54436
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