MolNFT v1 · #24125 · protein

Application of crystallographic and modeling methods in the design of purine nucleoside phosphorylase inhibitors

1ULA: “Application of crystallographic and modeling methods in the design of purine nucleoside phosphorylase…”. X-ray diffraction, 1 ligand (SO4), 2 pockets (best druggability 0.61). MolNFT v1 #24125 on GenesisL1: 3D structure, binding…

PDB: 1ULA
Type: protein
Length: 289 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Purine nucleoside phosphorylase
EC: 2.4.2.1
UniProt: P00491
Ligands: SO4
Pockets: 2 · best druggability 0.61

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Purine nucleoside phosphorylase (EC 2.4.2.1)	protein	289	30% helix, 20% strand	P00491

Ligands and binding sites

SO4 · Sulfate ion · ion · 2 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	333	0.61	0.78	46	SO4
2	64	0.45	0.83	18	empty

Compared structures

1ULA · Application of crystallographic and modeling methods in the design of purine nucleoside… · the same entry in another collection · chain A against A, TM-score 1.00
P00491 · AlphaFold monomer V2.0 prediction for purine nucleoside phosphorylase (P00491) · a predicted model of the same protein · chain A against A, TM-score 0.95

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 P00491
Elsewhere: RCSB PDB 1ULA · PDBe 1ULA · UniProt P00491

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