MolNFT v1 · #88563 · protein
G6 mutant of pas, arylsulfatase from pseudomonas aeruginosa, in complex with phenylphosphonic acid
4CYS: “G6 mutant of pas, arylsulfatase from pseudomonas aeruginosa, in complex with phenylphosphonic acid”. X-ray diffraction, 3 ligands (SV7, CA, NH4), 13 pockets (best druggability 0.82). MolNFT v1 #88563 on GenesisL1: 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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