MolNFT v1 · #88562 · protein

G4 mutant of pas, arylsulfatase from pseudomonas aeruginosa

4CYR: “G4 mutant of pas, arylsulfatase from pseudomonas aeruginosa”. X-ray diffraction, 2 ligands (CA, SO4), 10 pockets (best druggability 0.72). MolNFT v1 #88562 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4CYR
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: P51691
Ligands: CA, SO4
Pockets: 10 · 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	526	34% helix, 15% strand	P51691

Ligands and binding sites

CA · Calcium ion · metal · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 10 copies · chains A, B
PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A

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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	621	0.72	0.79	59	SO4
2	522	0.71	0.80	52	PEG, SO4
3	357	0.69	0.82	56	empty
4	305	0.63	0.79	28	SO4
5	317	0.63	0.79	28	empty

Interfaces

1 interface between chains.

A–B · 468 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (nonstandard).

Compared structures

4CYR · G4 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa · the same entry in another collection · chain B against B, 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 4CYR · PDBe 4CYR · UniProt P51691

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