MolNFT v1 · #30778 · protein
Crystal structure of recombinant chicken sulfite oxidase with arg at residue 161
2A9D: “Crystal structure of recombinant chicken sulfite oxidase with arg at residue 161”. X-ray diffraction, 3 ligands (MTE, MO, SO4), 8 pockets (best druggability 0.78). MolNFT v1 #30778 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2A9D
- Type
- protein
- Length
- 728 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfite oxidase
- EC
- 1.8.3.1
- UniProt
- P07850
- Ligands
- MTE, MO, SO4
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 13% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sulfite oxidase (EC 1.8.3.1) | protein | 369 | 13% helix, 35% strand | P07850 |
| B | Sulfite oxidase (EC 1.8.3.1) | protein | 359 | 13% helix, 35% strand | P07850 |
Ligands and binding sites
- MTE · Phosphonic acidmono-(2-amino-5,6-dimercapto-4-oxo-3,7,8A,9,10,10A-hexahydro-4H-8-oxa-1,3,9,10-tetraaza-anthracen-7-ylmethyl)ester · ligand · 2 copies · chains A, B
- MO · Molybdenum atom · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 94 | 0.78 | 0.98 | 23 | MTE, MO |
| 2 | 91 | 0.77 | 0.98 | 23 | MTE, MO |
| 3 | 767 | 0.75 | 0.80 | 75 | empty |
| 4 | 101 | 0.52 | 0.83 | 22 | empty |
| 5 | 118 | 0.50 | 0.80 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 1419 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 2A9D · Crystal structure of recombinant chicken sulfite oxidase with Arg at residue 161 · the same entry in another collection · chain A against A, TM-score 1.00
- P07850 · AlphaFold monomer V2.0 prediction for sulfite oxidase (P07850) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P07850
- Elsewhere: RCSB PDB 2A9D · PDBe 2A9D · UniProt P07850
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