MolNFT v1 · #143329 · protein
Crystal structure of purine nucleoside phosphorylase isoform 2 from schistosoma mansoni in complex with 2-fluoro-6-(2-pyridin-2- YLETHYLAMINO)BENZONITRILE
6AWE: “Crystal structure of purine nucleoside phosphorylase isoform 2 from schistosoma mansoni in complex with…”. X-ray diffraction, 1 ligand (C0J), 1 pocket (best druggability 0.67). MolNFT v1 #143329 on GenesisL1: 3D structure, binding…
- PDB
- 6AWE
- Type
- protein
- Length
- 281 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
- A0A0U3AGT1
- Ligands
- C0J
- Pockets
- 1 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Purine nucleoside phosphorylase (EC 2.4.2.1) | protein | 281 | 39% helix, 24% strand | A0A0U3AGT1 |
Ligands and binding sites
- C0J · 2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · 8 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 381 | 0.67 | 0.80 | 53 | DMS, C0J |
Modifications
Observed in the structure: 1 modified (artifact).
Compared structures
- 6AWE · Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni… · 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 A0A0U3AGT1
- Elsewhere: RCSB PDB 6AWE · PDBe 6AWE · UniProt A0A0U3AGT1
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