MolNFT v1 · #21195 · protein

Purine 2'DEOXYRIBOSYLTRANSFERASE + bromopurine

1S2I · Purine trans deoxyribosylase: “Purine 2'DEOXYRIBOSYLTRANSFERASE + bromopurine”. X-ray diffraction, 1 ligand (BP1), 10 pockets (best druggability 0.78). MolNFT v1 #21195 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1S2I
Type: protein
Length: 499 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Purine trans deoxyribosylase
EC: 2.4.2.6
UniProt: Q8RLY5
Ligands: BP1
Pockets: 10 · best druggability 0.78

Structure

x-ray diffraction · 2 distinct chains · 35% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Purine trans deoxyribosylase (EC 2.4.2.6)	protein	165	33% helix, 19% strand	Q8RLY5
B, C	Purine trans deoxyribosylase (EC 2.4.2.6)	protein	167	36% helix, 19% strand	Q8RLY5

Ligands and binding sites

BP1 · 6-bromo-7H-purine · ligand · 3 copies · chains A, B, C

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

Pockets

10 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	295	0.78	0.90	39	empty
2	263	0.53	0.76	45	BP1
3	183	0.52	0.78	30	BP1
4	222	0.51	0.76	31	BP1
5	111	0.46	0.79	22	empty

Interfaces

3 interfaces between chains.

B–C · 985 Å² buried · 13 hydrogen bonds · protein-protein
A–B · 923 Å² buried · 11 hydrogen bonds · protein-protein
A–C · 856 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

1S2I · Purine 2'deoxyribosyltransferase + bromopurine · 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 Q8RLY5
Elsewhere: RCSB PDB 1S2I · PDBe 1S2I · UniProt Q8RLY5

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.