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Human brain aspartoacylase complex with intermediate analog (N- phosphonomethyl-L-aspartate)

Analyse Human brain aspartoacylase complex with intermediate analog (N… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2O4H
Type: protein
Length: 602 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aspartoacylase
EC: 3.5.1.15
UniProt: P45381
Ligands: AS9, ZN
Pockets: 4 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Aspartoacylase (EC 3.5.1.15)	protein	301	27% helix, 28% strand	P45381

Ligands and binding sites

AS9 · N-[hydroxy(methyl)phosphoryl]-L-aspartic acid · ligand · 2 copies · chains A, B
ZN · Zinc ion · metal · 2 copies · chains A, B

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

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	937	0.75	0.78	65	empty
2	51	0.71	0.99	21	AS9
3	126	0.50	0.81	28	empty
4	53	0.23	0.71	17	empty

Interfaces

1 interface between chains.

A–B · 1282 Å² buried · 16 hydrogen bonds · protein-protein

Compared structures

2O4H · Human brain aspartoacylase complex with intermediate analog… · the same entry in another collection · chain B against B, TM-score 1.00
P45381 · AlphaFold monomer V2.0 prediction for aspartoacylase (P45381) · a predicted model of the same protein · chain B 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 P45381
Elsewhere: RCSB PDB 2O4H · PDBe 2O4H · UniProt P45381

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