MolNFT v1 · #30777 · protein
Crystal structure of R138Q mutant of recombinant chicken sulfite oxidase with the bound product, sulfate, at the active site
2A9C: “Crystal structure of R138Q mutant of recombinant chicken sulfite oxidase with the bound product, sulfate, at…”. X-ray diffraction, 3 ligands (MTE, MO, SO4), 7 pockets (best druggability 0.76). MolNFT v1 #30777 on GenesisL1: 3D…
- PDB
- 2A9C
- Type
- protein
- Length
- 718 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
- 7 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sulfite oxidase (EC 1.8.3.1) | protein | 359 | 13% helix, 38% 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 · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 82 | 0.76 | 0.98 | 22 | MTE, MO |
| 2 | 1151 | 0.76 | 0.79 | 81 | GOL |
| 3 | 90 | 0.75 | 0.97 | 24 | MTE, MO |
| 4 | 171 | 0.50 | 0.78 | 27 | empty |
| 5 | 142 | 0.48 | 0.78 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1491 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 2A9C · Crystal structure of R138Q mutant of recombinant chicken sulfite oxidase with the bound… · 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 2A9C · PDBe 2A9C · UniProt P07850
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