MolNFT v1 · #36877 · protein
Adenosine 5'-phosphosulfate reductase in complex with substrate
2FJA · Adenylylsulfate reductase, subunit a: “Adenosine 5'-phosphosulfate reductase in complex with substrate”. X-ray diffraction, 3 ligands (SF4, FAD, ADX), 20 pockets (best druggability 0.86). MolNFT v1 #36877 on GenesisL1: 3D structure…
- PDB
- 2FJA
- Type
- protein
- Length
- 1,582 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenylylsulfate reductase, subunit a; Adenylylsulfate reductase, subunit B
- EC
- 1.8.99.2
- UniProt
- O28603, O28604
- Ligands
- SF4, FAD, ADX
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Adenylylsulfate reductase, subunit a (EC 1.8.99.2) | protein | 642 | 40% helix, 17% strand | O28603 |
| B, D | Adenylylsulfate reductase, subunit B (EC 1.8.99.2) | protein | 149 | 13% helix, 23% strand | O28604 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 4 copies · chains A, B, C, D
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B, C, D
- ADX · Adenosine-5'-phosphosulfate · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 738 | 0.86 | 0.89 | 87 | FAD, ADX |
| 2 | 693 | 0.85 | 0.89 | 90 | FAD, ADX |
| 3 | 649 | 0.83 | 0.87 | 80 | empty |
| 4 | 143 | 0.79 | 0.97 | 40 | empty |
| 5 | 79 | 0.71 | 0.95 | 28 | empty |
Interfaces
5 interfaces between chains.
- A–B · 4527 Ų buried · 74 hydrogen bonds · protein-protein
- C–D · 4499 Ų buried · 76 hydrogen bonds · protein-protein
- A–C · 1740 Ų buried · 33 hydrogen bonds · protein-protein
- C–B · 869 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 843 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 2FJA · adenosine 5'-phosphosulfate reductase in complex with substrate · 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 O28603
- Every structure of UniProt O28604
- Elsewhere: RCSB PDB 2FJA · PDBe 2FJA · UniProt O28603 · UniProt O28604
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