MolNFT v1 · #71898 · protein
Glycogen phosphorylase complexed with 4-trifluoromethylbenzaldehyde-4- (beta-D-glucopyranosyl)-thiosemicarbazone
3MS4 · Glycogen phosphorylase, muscle form: “Glycogen phosphorylase complexed with 4-trifluoromethylbenzaldehyde-4…”. X-ray diffraction, 1 ligand (21N), 13 pockets (best druggability 0.85). MolNFT v1 #71898 on GenesisL1: 3D structure…
- PDB
- 3MS4
- Type
- protein
- Length
- 810 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycogen phosphorylase, muscle form
- EC
- 2.4.1.1
- UniProt
- P00489
- Ligands
- 21N
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycogen phosphorylase, muscle form (EC 2.4.1.1) | protein | 810 | 53% helix, 15% strand | P00489 |
Ligands and binding sites
- 21N · N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazino]carbonothioyl}-beta-D-glucopyranosylamine · ligand · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 334 | 0.85 | 0.95 | 39 | 21N |
| 2 | 135 | 0.78 | 0.96 | 40 | empty |
| 3 | 448 | 0.70 | 0.81 | 59 | empty |
| 4 | 237 | 0.52 | 0.76 | 21 | empty |
| 5 | 109 | 0.50 | 0.81 | 18 | empty |
Modifications
Observed in the structure: 1 modified (cofactor).
Compared structures
- 3MS4 · Glycogen phosphorylase complexed with 4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranos… · 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 P00489
- Elsewhere: RCSB PDB 3MS4 · PDBe 3MS4 · UniProt P00489
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