MolNFT v1 · #88531 · protein
G4 mutant of pas, arylsulfatase from pseudomonas aeruginosa, in complex with 3-br-phenolphenylphosphonate
4CXU: “G4 mutant of pas, arylsulfatase from pseudomonas aeruginosa, in complex with 3-br-phenolphenylphosphonate”. X-ray diffraction, 2 ligands (62Y, CA), 8 pockets (best druggability 0.72). MolNFT v1 #88531 on GenesisL1: 3D structure…
- PDB
- 4CXU
- Type
- protein
- Length
- 1,034 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
- 62Y, CA
- Pockets
- 8 · best druggability 0.72
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 | 517 | 34% helix, 15% strand | U6AIT1 |
Ligands and binding sites
- 62Y · 3-bromophenyl hydrogen (S)-phenylphosphonate · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 577 | 0.72 | 0.80 | 50 | 62Y |
| 2 | 345 | 0.70 | 0.84 | 74 | empty |
| 3 | 435 | 0.69 | 0.80 | 43 | 62Y |
| 4 | 338 | 0.65 | 0.80 | 28 | empty |
| 5 | 329 | 0.64 | 0.79 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 507 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 4CXU · 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 4CXU · PDBe 4CXU · UniProt U6AIT1
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