MolNFT v1 · #178040 · protein
Crystal structure of PDE4D catalytic domain complexed with compound 18A
7F2L · Isoform 3 of camp-specific 3',5'-cyclic phosphodiesterase 4D: “Crystal structure of PDE4D catalytic domain complexed with compound 18A”. X-ray diffraction, 3 ligands (1AS, ZN, MG), 5 pockets (best druggability 0.72). MolNFT v1…
- PDB
- 7F2L
- Type
- protein
- Length
- 640 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
- 1AS, ZN, MG
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 67% 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 | 320 | 68% helix, 1% strand | Q08499 |
| B | Isoform 3 of camp-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.53) | protein | 320 | 65% helix, 1% strand | Q08499 |
Ligands and binding sites
- 1AS · (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-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
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 430 | 0.72 | 0.82 | 42 | MG, 1AS |
| 2 | 409 | 0.72 | 0.82 | 38 | MG, 1AS |
| 3 | 205 | 0.57 | 0.79 | 26 | empty |
| 4 | 188 | 0.56 | 0.80 | 20 | empty |
| 5 | 81 | 0.34 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 822 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 7F2L · Crystal structure of PDE4D catalytic domain complexed with compound 18a · 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 7F2L · PDBe 7F2L · UniProt Q08499
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