MolNFT v1 · #181014 · protein
Crystal structure of adenosine-5'-phosphosulfate reductase from mycobacterium tuberculosis in a complex with product AMP
7LHU · Phosphoadenosine phosphosulfate reductase: “Crystal structure of adenosine-5'-phosphosulfate reductase from mycobacterium tuberculosis in a complex with…”. X-ray diffraction, 2 ligands (SF4, AMP), 2 pockets (best druggability 0.82).…
- PDB
- 7LHU
- Type
- protein
- Length
- 423 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoadenosine phosphosulfate reductase
- EC
- 1.8.4.8
- UniProt
- A5U586
- Ligands
- SF4, AMP
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphoadenosine phosphosulfate reductase (EC 1.8.4.8) | protein | 214 | 47% helix, 15% strand | A5U586 |
| B | Phosphoadenosine phosphosulfate reductase (EC 1.8.4.8) | protein | 209 | 46% helix, 14% strand | A5U586 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 2 copies · chains A, B
- AMP · Adenosine monophosphate · ligand · 2 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 650 | 0.82 | 0.86 | 60 | SF4, MES, AMP |
| 2 | 297 | 0.70 | 0.84 | 40 | MES, AMP |
Interfaces
1 interface between chains.
- A–B · 703 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7LHU · Crystal structure of adenosine-5'-phosphosulfate reductase from Mycobacterium… · the same entry in another collection · chain A against A, TM-score 1.00
- A5U586 · AlphaFold monomer V2.0 prediction for adenosine 5'-phosphosulfate reductase (A5U586) · a predicted model of the same protein · chain B 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 A5U586
- Elsewhere: RCSB PDB 7LHU · PDBe 7LHU · UniProt A5U586
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