MolNFT v1 · #174956 · protein
Crystal structure of PDE4D catalytic domain in complex with apremilast
7CBQ · Camp-specific 3',5'-cyclic phosphodiesterase 4D: “Crystal structure of PDE4D catalytic domain in complex with apremilast”. X-ray diffraction, 3 ligands (A9L, MG, ZN), 4 pockets (best druggability 0.71). MolNFT v1 #174956 on…
- PDB
- 7CBQ
- Type
- protein
- Length
- 651 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-specific 3',5'-cyclic phosphodiesterase 4D
- EC
- 3.1.4.53
- UniProt
- Q08499
- Ligands
- A9L, MG, ZN
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 66% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.53) | protein | 326 | 67% helix, 1% strand | Q08499 |
| B | Camp-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.53) | protein | 325 | 66% helix, 1% strand | Q08499 |
Ligands and binding sites
- A9L · N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 11 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 408 | 0.71 | 0.82 | 39 | MG, A9L |
| 2 | 436 | 0.71 | 0.82 | 47 | MG, A9L |
| 3 | 339 | 0.60 | 0.77 | 47 | EDO |
| 4 | 175 | 0.59 | 0.82 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 778 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 7CBQ · Crystal structure of PDE4D catalytic domain in complex with Apremilast · 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 Q08499
- Elsewhere: RCSB PDB 7CBQ · PDBe 7CBQ · UniProt Q08499
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