MolNFT v1 · #24244 · protein
Crystal structure of human thymidine phosphorylase in complex with a small molecule inhibitor
1UOU: “Crystal structure of human thymidine phosphorylase in complex with a small molecule inhibitor”. X-ray diffraction, 1 ligand (CMU), 4 pockets (best druggability 0.79). MolNFT v1 #24244 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1UOU
- Type
- protein
- Length
- 438 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidine phosphorylase
- EC
- 2.4.2.4
- UniProt
- P19971
- Ligands
- CMU
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidine phosphorylase (EC 2.4.2.4) | protein | 438 | 49% helix, 15% strand | P19971 |
Ligands and binding sites
- CMU · 5-chloro-6-(1-(2-iminopyrrolidinyl) methyl) uracil · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 144 | 0.79 | 0.97 | 31 | CMU |
| 2 | 136 | 0.69 | 0.90 | 29 | empty |
| 3 | 135 | 0.56 | 0.82 | 23 | empty |
| 4 | 70 | 0.38 | 0.78 | 12 | empty |
Compared structures
- 1UOU · Crystal structure of human thymidine phosphorylase in complex with a small molecule… · the same entry in another collection · chain A against A, TM-score 1.00
- P19971 · AlphaFold monomer V2.0 prediction for thymidine phosphorylase (P19971) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P19971
- Elsewhere: RCSB PDB 1UOU · PDBe 1UOU · UniProt P19971
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