MolNFT v1 · #59992 · protein
Human glycogen phosphorylase (tense state) in complex with the allosteric inhibitor AVE2865
3CEJ · Glycogen phosphorylase, liver form: “Human glycogen phosphorylase (tense state) in complex with the allosteric inhibitor AVE2865”. X-ray diffraction, 3 ligands (NBG, PLP, AVF), 20 pockets (best druggability 0.85). MolNFT v1 #59992…
- PDB
- 3CEJ
- Type
- protein
- Length
- 1,580 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycogen phosphorylase, liver form
- EC
- 2.4.1.1
- UniProt
- P06737
- Ligands
- NBG, PLP, AVF
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glycogen phosphorylase, liver form (EC 2.4.1.1) | protein | 790 | 51% helix, 14% strand | P06737 |
Ligands and binding sites
- NBG · N-acetyl-beta-D-glucopyranosylamine · ligand · 2 copies · chains A, B
- PLP · Pyridoxal-5'-phosphate · ligand · 2 copies · chains A, B
- AVF · 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1159 | 0.85 | 0.86 | 71 | empty |
| 2 | 275 | 0.85 | 0.96 | 47 | NBG, PLP |
| 3 | 290 | 0.84 | 0.95 | 50 | NBG, PLP |
| 4 | 117 | 0.77 | 0.96 | 38 | empty |
| 5 | 282 | 0.71 | 0.85 | 29 | AVF |
Interfaces
1 interface between chains.
- A–B · 2312 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor (pyridoxal phosphate Schiff base).
Compared structures
- 3CEJ · Human glycogen phosphorylase (tense state) in complex with the allosteric inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- P06737 · AlphaFold monomer V2.0 prediction for glycogen phosphorylase, liver form (P06737) · 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 P06737
- Elsewhere: RCSB PDB 3CEJ · PDBe 3CEJ · UniProt P06737
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