MolNFT v1 · #40819 · protein

Structural study of the aquifex aeolicus ppx-gppa enzyme

2J4R · Exopolyphosphatase: “Structural study of the aquifex aeolicus ppx-gppa enzyme”. X-ray diffraction, 1 ligand (G4P), 5 pockets (best druggability 0.73). MolNFT v1 #40819 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2J4R
Type: protein
Length: 598 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Exopolyphosphatase
UniProt: O67040
Ligands: G4P
Pockets: 5 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Exopolyphosphatase	protein	299	44% helix, 23% strand	O67040

Ligands and binding sites

G4P · Guanosine-5',3'-tetraphosphate · ligand · chains A

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

Pockets

5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	635	0.73	0.80	46	empty
2	769	0.71	0.77	52	empty
3	624	0.66	0.76	54	G4P
4	320	0.60	0.78	33	empty
5	97	0.38	0.76	18	empty

Interfaces

1 interface between chains.

A–B · 803 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

2J4R · Structural Study of the Aquifex aeolicus PPX-GPPA enzyme · 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 O67040
Elsewhere: RCSB PDB 2J4R · PDBe 2J4R · UniProt O67040

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