Research workbench
G6 mutant of pas, arylsulfatase from pseudomonas aeruginosa, in complex with phenylphosphonic acid
Analyse G6 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
- 4CYS
- Type
- protein
- Length
- 1,068 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arylsulfatase
- EC
- 3.1.6.1
- UniProt
- P51691
- Ligands
- SV7, CA, NH4
- Pockets
- 13 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Arylsulfatase (EC 3.1.6.1) | protein | 534 | 33% helix, 14% strand | P51691 |
Ligands and binding sites
- SV7 · phenylphosphonic acid · ligand · 4 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- NH4 · Ammonium ion · ion · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 582 | 0.82 | 0.87 | 64 | SV7, PEG |
| 2 | 714 | 0.76 | 0.81 | 66 | SV7 |
| 3 | 233 | 0.68 | 0.85 | 44 | empty |
| 4 | 327 | 0.64 | 0.80 | 29 | empty |
| 5 | 313 | 0.63 | 0.79 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 529 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 4CYS · G6 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa, in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P51691 · AlphaFold monomer V2.0 prediction for arylsulfatase (P51691) · a predicted model of the same protein · 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 P51691
- Elsewhere: RCSB PDB 4CYS · PDBe 4CYS · UniProt P51691
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