MolNFT v1 · #32209 · protein

Acylphosphatase from sulfolobus solfataricus. monclinic P21 space group

2BJE: “Acylphosphatase from sulfolobus solfataricus. monclinic P21 space group”. X-ray diffraction, 2 ligands (SO4, CL), 2 pockets (best druggability 0.68). MolNFT v1 #32209 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2BJE
Type: protein
Length: 360 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Acylphosphatase
EC: 3.6.1.7
UniProt: Q97ZL0
Ligands: SO4, CL
Pockets: 2 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 43% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G	Acylphosphatase (EC 3.6.1.7)	protein	90	27% helix, 43% strand	Q97ZL0

Ligands and binding sites

SO4 · Sulfate ion · ion · 6 copies · chains A, G, C, E
CL · Chloride ion · ion · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	644	0.68	0.77	56	SO4
2	424	0.62	0.77	45	empty

Interfaces

5 interfaces between chains.

A–E · 365 Å² buried · 5 hydrogen bonds · protein-protein
E–G · 211 Å² buried · 1 hydrogen bond · protein-protein
A–G · 202 Å² buried · 0 hydrogen bonds · protein-protein
A–C · 199 Å² buried · 1 hydrogen bond · protein-protein
C–G · 185 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

2BJE · Acylphosphatase from Sulfolobus solfataricus. Monclinic P21 space group · the same entry in another collection · chain G against G, TM-score 1.00
Q97ZL0 · AlphaFold monomer V2.0 prediction for acylphosphatase (Q97ZL0) · a predicted model of the same protein · chain C against A, TM-score 0.99

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 Q97ZL0
Elsewhere: RCSB PDB 2BJE · PDBe 2BJE · UniProt Q97ZL0

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