MolNFT v1 · #113562 · protein
G7 mutant of pas, arylsulfatase from pseudomonas aeruginosa
5AJ9: “G7 mutant of pas, arylsulfatase from pseudomonas aeruginosa”. X-ray diffraction, 3 ligands (CA, SO4, CL), 10 pockets (best druggability 0.76). MolNFT v1 #113562 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5AJ9
- Type
- protein
- Length
- 1,052 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arylsulfatase
- EC
- 3.1.6.1
- UniProt
- U5R2L4
- Ligands
- CA, SO4, CL
- Pockets
- 10 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Arylsulfatase (EC 3.1.6.1) | protein | 526 | 34% helix, 15% strand | U5R2L4 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 13 copies · chains A, B
- CL · Chloride ion · ion · 10 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
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 728 | 0.76 | 0.80 | 78 | SO4 |
| 2 | 653 | 0.74 | 0.80 | 68 | SO4 |
| 3 | 438 | 0.68 | 0.80 | 59 | empty |
| 4 | 351 | 0.66 | 0.80 | 27 | SO4 |
| 5 | 342 | 0.64 | 0.79 | 25 | SO4 |
Interfaces
1 interface between chains.
- A–B · 512 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 5AJ9 · G7 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa · 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 U5R2L4
- Elsewhere: RCSB PDB 5AJ9 · PDBe 5AJ9 · UniProt U5R2L4
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