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Crystal structure of puue allantoinase complexed with aca

Analyse Crystal structure of puue allantoinase complexed with aca in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3CL8
Type: protein
Length: 604 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Puue allantoinase
EC: 3.5.2.5
Ligands: 5AC
Pockets: 10 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Puue allantoinase (EC 3.5.2.5)	protein	302	42% helix, 13% strand	—

Ligands and binding sites

5AC · 5-amino-1H-imidazole-4-carboxamide · ligand · 2 copies · chains A, B

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

Pockets

10 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	883	0.76	0.79	70	empty
2	224	0.59	0.80	24	empty
3	56	0.49	0.86	16	5AC
4	52	0.41	0.82	16	5AC
5	146	0.40	0.73	28	empty

Interfaces

1 interface between chains.

A–B · 344 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

3CL8 · Crystal structure of Puue Allantoinase complexed with ACA · 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
Elsewhere: RCSB PDB 3CL8 · PDBe 3CL8

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