Research workbench
G4 mutant of pas, arylsulfatase from pseudomonas aeruginosa, in complex with phenylphosphonic acid
Analyse G4 mutant of pas, arylsulfatase from pseudomonas aeruginosa, in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4CXS
- Type
- protein
- Length
- 1,037 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arylsulfatase
- EC
- 3.1.6.1
- UniProt
- U6AIT1
- Ligands
- SV7, CA, SO4
- Pockets
- 10 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arylsulfatase (EC 3.1.6.1) | protein | 522 | 34% helix, 15% strand | U6AIT1 |
| B | Arylsulfatase (EC 3.1.6.1) | protein | 515 | 33% helix, 15% strand | U6AIT1 |
Ligands and binding sites
- SV7 · phenylphosphonic acid · ligand · 5 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 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 | 109 | 0.72 | 0.93 | 26 | empty |
| 2 | 444 | 0.71 | 0.81 | 39 | SV7 |
| 3 | 504 | 0.69 | 0.79 | 48 | SV7 |
| 4 | 327 | 0.64 | 0.79 | 28 | empty |
| 5 | 312 | 0.64 | 0.80 | 28 | SV7 |
Interfaces
1 interface between chains.
- A–B · 503 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 4CXS · G4 mutant of PAS, arylsulfatase from Pseudomonas aeruginosa, in complex with… · 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 U6AIT1
- Elsewhere: RCSB PDB 4CXS · PDBe 4CXS · UniProt U6AIT1
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