MolNFT v1 · #110623 · protein
Co-crystal structure of 3-ethyl-2-(isopropylamino)-7-(pyridin-3-yl) THIENO[3,2-D]PYRIMIDIN-4(3H)-one bound to PDE7A
4Y2B · High affinity camp-specific 3',5'-cyclic phosphodiesterase…: “Co-crystal structure of 3-ethyl-2-(isopropylamino)-7-(pyridin-3-yl) THIENO[3,2-D]PYRIMIDIN-4(3H)-one bound to…”. X-ray diffraction, 3 ligands (EPK, ZN, MG), 2 pockets…
- PDB
- 4Y2B
- Type
- protein
- Length
- 318 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- High affinity camp-specific 3',5'-cyclic phosphodiesterase 7A
- EC
- 3.1.4.53
- UniProt
- Q13946
- Ligands
- EPK, ZN, MG
- Pockets
- 2 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 70% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | High affinity camp-specific 3',5'-cyclic phosphodiesterase 7A (EC 3.1.4.53) | protein | 318 | 70% helix, 0% strand | Q13946 |
Ligands and binding sites
- EPK · 3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one · ligand · chains A
- ZN · Zinc ion · metal · chains A
- MG · Magnesium 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 | 384 | 0.74 | 0.84 | 36 | MG, EPK |
| 2 | 51 | 0.28 | 0.75 | 18 | empty |
Compared structures
- 4Y2B · Co-crystal structure of 3-ethyl-2-(isopropylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin… · the same entry in another collection · chain A against A, TM-score 1.00
- Q13946 · AlphaFold monomer V2.0 prediction for high affinity camp-specific 3',5'-cyclic… · a predicted model of the same protein · 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 Q13946
- Elsewhere: RCSB PDB 4Y2B · PDBe 4Y2B · UniProt Q13946
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