MolNFT v1 · #108107 · protein
Crystal structure of the disulfide-linked complex of the thiosulfodyrolase soxb with the carrier-protein soxyz from thermus thermophilus
4UWQ · Sulfur oxidation protein soxb: “Crystal structure of the disulfide-linked complex of the thiosulfodyrolase soxb with the carrier-protein…”. X-ray diffraction, 1 ligand (MN), 20 pockets (best druggability 0.81). MolNFT v1 #108107 on…
- PDB
- 4UWQ
- Type
- protein
- Length
- 2,952 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfur oxidation protein soxb; Soxy protein; Soxz
- UniProt
- Q72IT0, Q72IS6, Q72IS7
- Ligands
- MN
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 11 distinct chains · 23% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, G | Sulfur oxidation protein soxb | protein | 548 | 30% helix, 23% strand | Q72IT0 |
| B | Soxy protein | protein | 111 | 10% helix, 40% strand | Q72IS6 |
| C | Soxz | protein | 97 | 0% helix, 47% strand | Q72IS7 |
| D | Sulfur oxidation protein soxb | protein | 545 | 30% helix, 23% strand | Q72IT0 |
| E | Soxy protein | protein | 113 | 10% helix, 39% strand | Q72IS6 |
| F | Soxz | protein | 87 | 0% helix, 39% strand | Q72IS7 |
| H | Soxy protein | protein | 103 | 11% helix, 35% strand | Q72IS6 |
| I | Soxz | protein | 49 | 0% helix, 37% strand | Q72IS7 |
| J | Sulfur oxidation protein soxb | protein | 547 | 30% helix, 23% strand | Q72IT0 |
| K | Soxy protein | protein | 121 | 9% helix, 37% strand | Q72IS6 |
| L | Soxz | protein | 83 | 0% helix, 41% strand | Q72IS7 |
Ligands and binding sites
- MN · Manganese (II) ion · metal · 8 copies · chains A, B, D, E, G, H, J, K
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 923 | 0.81 | 0.83 | 117 | empty |
| 2 | 411 | 0.76 | 0.85 | 51 | empty |
| 3 | 481 | 0.75 | 0.84 | 44 | empty |
| 4 | 86 | 0.74 | 0.97 | 24 | empty |
| 5 | 68 | 0.74 | 0.99 | 23 | empty |
Interfaces
16 interfaces between chains.
- B–C · 1203 Ų buried · 22 hydrogen bonds · protein-protein
- J–K · 1127 Ų buried · 16 hydrogen bonds · protein-protein
- K–L · 1127 Ų buried · 19 hydrogen bonds · protein-protein
- D–E · 1121 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 1092 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4UWQ · Crystal structure of the disulfide-linked complex of the thiosulfodyrolase SoxB with the… · 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 Q72IT0
- Every structure of UniProt Q72IS6
- Every structure of UniProt Q72IS7
- Elsewhere: RCSB PDB 4UWQ · PDBe 4UWQ · UniProt Q72IT0 · UniProt Q72IS6 · UniProt Q72IS7
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