MolNFT v1 · #161727 · protein
Y102G mutated sulfur oxygenase reductase from acidianus ambivalens
6QNE · Sulfur OXYGENASE/REDUCTASE: “Y102G mutated sulfur oxygenase reductase from acidianus ambivalens”. X-ray diffraction, 1 ligand (FE), 20 pockets (best druggability 0.88). MolNFT v1 #161727 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6QNE
- Type
- protein
- Length
- 1,842 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfur OXYGENASE/REDUCTASE
- EC
- 1.13.11.55
- UniProt
- P29082
- Ligands
- FE
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Sulfur OXYGENASE/REDUCTASE (EC 1.13.11.55) | protein | 307 | 37% helix, 31% strand | P29082 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 908 | 0.88 | 0.90 | 82 | empty |
| 2 | 908 | 0.87 | 0.89 | 81 | empty |
| 3 | 605 | 0.84 | 0.88 | 86 | empty |
| 4 | 645 | 0.82 | 0.86 | 87 | empty |
| 5 | 314 | 0.82 | 0.92 | 48 | FE |
Interfaces
10 interfaces between chains.
- B–F · 2384 Ų buried · 50 hydrogen bonds · protein-protein
- A–D · 2377 Ų buried · 48 hydrogen bonds · protein-protein
- C–D · 1279 Ų buried · 11 hydrogen bonds · protein-protein
- B–E · 1278 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 420 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6QNE · Y102G mutated sulfur oxygenase reductase from Acidianus ambivalens · the same entry in another collection · chain C against C, TM-score 1.00
- P29082 · AlphaFold monomer V2.0 prediction for sulfur OXYGENASE/REDUCTASE (P29082) · a predicted model of the same protein · 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 P29082
- Elsewhere: RCSB PDB 6QNE · PDBe 6QNE · UniProt P29082
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