MolNFT v1 · #11479 · protein
Structure of adenylylsulfate reductase from the hyperthermophilic archaeoglobus fulgidus at 1.6 resolution
1JNZ: “Structure of adenylylsulfate reductase from the hyperthermophilic archaeoglobus fulgidus at 1.6 resolution”. X-ray diffraction, 3 ligands (SF4, FAD, SO3), 18 pockets (best druggability 0.86). MolNFT v1 #11479 on GenesisL1: 3D…
- PDB
- 1JNZ
- Type
- protein
- Length
- 1,582 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenylylsulfate reductase
- EC
- 1.8.99.2
- Ligands
- SF4, FAD, SO3
- Pockets
- 18 · 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 (EC 1.8.99.2) | protein | 642 | 40% helix, 17% strand | — |
| B, D | Adenylylsulfate reductase (EC 1.8.99.2) | protein | 149 | 13% helix, 23% strand | — |
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
- SO3 · Sulfite ion · ion · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 746 | 0.86 | 0.89 | 82 | SO3, FAD |
| 2 | 679 | 0.85 | 0.89 | 86 | SO3, FAD |
| 3 | 704 | 0.83 | 0.86 | 82 | empty |
| 4 | 212 | 0.82 | 0.96 | 52 | empty |
| 5 | 110 | 0.61 | 0.87 | 28 | empty |
Interfaces
5 interfaces between chains.
- C–D · 4497 Ų buried · 74 hydrogen bonds · protein-protein
- A–B · 4486 Ų buried · 76 hydrogen bonds · protein-protein
- A–C · 1689 Ų buried · 29 hydrogen bonds · protein-protein
- B–C · 859 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 848 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 1JNZ · Structure of adenylylsulfate reductase from the hyperthermophilic Archaeoglobus fulgidus… · 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
- Elsewhere: RCSB PDB 1JNZ · PDBe 1JNZ
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