MolNFT v1 · #24170 · protein
Crystal structure of adenosine deaminase complexed with a potent inhibitor FR233624
1UML: “Crystal structure of adenosine deaminase complexed with a potent inhibitor FR233624”. X-ray diffraction, 2 ligands (FR4, ZN), 2 pockets (best druggability 0.74). MolNFT v1 #24170 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 1UML
- Type
- protein
- Length
- 349 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine deaminase
- EC
- 3.5.4.4
- UniProt
- P56658
- Ligands
- FR4, ZN
- Pockets
- 2 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine deaminase (EC 3.5.4.4) | protein | 349 | 51% helix, 13% strand | P56658 |
Ligands and binding sites
- FR4 · 1-((1R)-1-(hydroxymethyl)-3-{6-[(3-phenylpropanoyl)amino]-1H-indol-1-yl}propyl)-1H-imidazole-4-carboxamide · ligand · chains A
- ZN · Zinc ion · metal · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 368 | 0.74 | 0.84 | 41 | FR4 |
| 2 | 79 | 0.37 | 0.77 | 18 | empty |
Compared structures
- 1UML · Crystal structure of adenosine deaminase complexed with a potent inhibitor FR233624 · the same entry in another collection · chain A against A, TM-score 1.00
- P56658 · AlphaFold monomer V2.0 prediction for adenosine deaminase (P56658) · 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 P56658
- Elsewhere: RCSB PDB 1UML · PDBe 1UML · UniProt P56658
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