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Crystal structure of the invertebrate bi-functional purine biosynthesis enzyme paics at 2.8 a resolution

Analyse Crystal structure of the invertebrate bi-functional purine biosynthesis enzyme… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4JA0
Type: protein
Length: 1,570 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Phosphoribosylaminoimidazole carboxylase
UniProt: Q1HQ66
Ligands: SO4
Pockets: 20 · best druggability 0.82

Structure

x-ray diffraction · 4 distinct chains · 40% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Phosphoribosylaminoimidazole carboxylase	protein	401	40% helix, 24% strand	Q1HQ66
B	Phosphoribosylaminoimidazole carboxylase	protein	397	40% helix, 25% strand	Q1HQ66
C	Phosphoribosylaminoimidazole carboxylase	protein	399	40% helix, 24% strand	Q1HQ66
D	Phosphoribosylaminoimidazole carboxylase	protein	373	41% helix, 25% strand	Q1HQ66

Ligands and binding sites

SO4 · Sulfate ion · ion · 17 copies · chains A, B, C, D

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

Pockets

20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1130	0.82	0.83	86	SO4
2	657	0.70	0.78	58	SO4
3	481	0.69	0.80	48	SO4
4	526	0.65	0.77	58	SO4
5	300	0.61	0.79	36	empty

Interfaces

6 interfaces between chains.

B–D · 2431 Å² buried · 26 hydrogen bonds · protein-protein
A–C · 2368 Å² buried · 24 hydrogen bonds · protein-protein
C–D · 990 Å² buried · 13 hydrogen bonds · protein-protein
B–C · 660 Å² buried · 8 hydrogen bonds · protein-protein
A–D · 626 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

4JA0 · Crystal structure of the invertebrate bi-functional purine biosynthesis enzyme PAICS at… · 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 Q1HQ66
Elsewhere: RCSB PDB 4JA0 · PDBe 4JA0 · UniProt Q1HQ66

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