MolNFT v1 · #65957 · protein
Investigation of aminopyridiopyrazinones as PDE5 inhibitors: evaluation of modifications to the central ring system.
3HC8 · Cgmp-specific 3',5'-cyclic PHOSPHODIESTERASE,CAMP-specific…: “Investigation of aminopyridiopyrazinones as PDE5 inhibitors: evaluation of modifications to the central ring…”. X-ray diffraction, 3 ligands (PD4, MG, ZN), 3 pockets…
- PDB
- 3HC8
- Type
- protein
- Length
- 324 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cgmp-specific 3',5'-cyclic PHOSPHODIESTERASE,CAMP-specific 3',5'-cyclic phosphodiesterase…
- EC
- 3.1.4.35, 3.1.4.53
- UniProt
- O76074, P27815
- Ligands
- PD4, MG, ZN
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 71% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cgmp-specific 3',5'-cyclic PHOSPHODIESTERASE,CAMP-specific 3',5'-cyclic phosphodiesterase 4A (EC 3.1.4.35, 3.1.4.53) | protein | 324 | 71% helix, 0% strand | O76074, P27815 |
Ligands and binding sites
- PD4 · 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 438 | 0.73 | 0.83 | 45 | PD4, MG |
| 2 | 61 | 0.49 | 0.86 | 20 | empty |
| 3 | 79 | 0.47 | 0.82 | 24 | empty |
Compared structures
- 3HC8 · Investigation of Aminopyridiopyrazi s as PDE5 Inhibitors: Evaluation of Modifications to… · the same entry in another collection · chain A against A, TM-score 1.00
- O76074 · AlphaFold monomer V2.0 prediction for cgmp-specific 3',5'-cyclic phosphodiesterase… · a predicted model of the same protein · chain A against A, TM-score 0.99
- P27815 · AlphaFold monomer V2.0 prediction for camp-specific 3',5'-cyclic phosphodiesterase 4A… · a predicted model of the same protein · chain A against A, TM-score 0.92
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 O76074
- Every structure of UniProt P27815
- Elsewhere: RCSB PDB 3HC8 · PDBe 3HC8 · UniProt O76074 · UniProt P27815
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.