MolNFT v1 · #178039 · protein
Crystal structure of PDE4D catalytic domain complexed with compound 17A
7F2K · Isoform 3 of camp-specific 3',5'-cyclic phosphodiesterase 4D: “Crystal structure of PDE4D catalytic domain complexed with compound 17A”. X-ray diffraction, 3 ligands (0X8, ZN, MG), 6 pockets (best druggability 0.71). MolNFT v1…
- PDB
- 7F2K
- Type
- protein
- Length
- 639 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isoform 3 of camp-specific 3',5'-cyclic phosphodiesterase 4D
- EC
- 3.1.4.53
- UniProt
- Q08499
- Ligands
- 0X8, ZN, MG
- Pockets
- 6 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isoform 3 of camp-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.53) | protein | 322 | 67% helix, 1% strand | Q08499 |
| B | Isoform 3 of camp-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.53) | protein | 317 | 68% helix, 1% strand | Q08499 |
Ligands and binding sites
- 0X8 · (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 423 | 0.71 | 0.82 | 44 | MG, 0X8 |
| 2 | 458 | 0.71 | 0.81 | 40 | MG, 0X8 |
| 3 | 220 | 0.61 | 0.81 | 26 | empty |
| 4 | 222 | 0.55 | 0.78 | 27 | empty |
| 5 | 106 | 0.39 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 859 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 7F2K · Crystal structure of PDE4D catalytic domain complexed with compound 17a · 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 7F2K · PDBe 7F2K · UniProt Q08499
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