MolNFT v1 · #70605 · protein
Structure of E. COLI beta-glucuronidase bound with a novel, potent inhibitor 1-((6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-YL)METHYL)-1- (2-hydroxyethyl)-3-(3-METHOXYPHENYL)THIOUREA
3LPF: “Structure of E. COLI beta-glucuronidase bound with a novel, potent inhibitor…”. X-ray diffraction, 1 ligand (Z77), 16 pockets (best druggability 0.86). MolNFT v1 #70605 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3LPF
- Type
- protein
- Length
- 1,206 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-glucuronidase
- EC
- 3.2.1.31
- UniProt
- P05804
- Ligands
- Z77
- Pockets
- 16 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 19% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-glucuronidase (EC 3.2.1.31) | protein | 603 | 19% helix, 32% strand | P05804 |
Ligands and binding sites
- Z77 · 1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1110 | 0.86 | 0.87 | 109 | empty |
| 2 | 103 | 0.74 | 0.95 | 19 | empty |
| 3 | 484 | 0.73 | 0.82 | 53 | Z77 |
| 4 | 428 | 0.71 | 0.82 | 44 | Z77 |
| 5 | 432 | 0.64 | 0.78 | 62 | empty |
Interfaces
1 interface between chains.
- A–B · 1758 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 26 modified (engineered).
Compared structures
- 3LPF · Structure of E. coli beta-Glucuronidase bound with a novel, potent inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- P05804 · AlphaFold monomer V2.0 prediction for beta-glucuronidase (P05804) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P05804
- Elsewhere: RCSB PDB 3LPF · PDBe 3LPF · UniProt P05804
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