MolNFT v1 · #27603 · protein
Catalytic domain of human phosphodiesterase 4D in complex with roflumilast
1XOQ · Camp-specific 3',5'-cyclic phosphodiesterase 4D: “Catalytic domain of human phosphodiesterase 4D in complex with roflumilast”. X-ray diffraction, 3 ligands (ROF, ZN, MG), 5 pockets (best druggability 0.71). MolNFT v1 #27603 on…
- PDB
- 1XOQ
- Type
- protein
- Length
- 648 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-specific 3',5'-cyclic phosphodiesterase 4D
- EC
- 3.1.4.17
- UniProt
- Q08499
- Ligands
- ROF, ZN, MG
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 67% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.17) | protein | 326 | 67% helix, 1% strand | Q08499 |
| B | Camp-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.17) | protein | 322 | 68% helix, 0% strand | Q08499 |
Ligands and binding sites
- ROF · 3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 24 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 | 459 | 0.71 | 0.81 | 43 | MG, EDO, ROF |
| 2 | 467 | 0.71 | 0.81 | 44 | MG, EDO, ROF |
| 3 | 233 | 0.57 | 0.79 | 33 | EDO |
| 4 | 191 | 0.56 | 0.80 | 19 | EDO |
| 5 | 73 | 0.34 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 822 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 1XOQ · Catalytic Domain Of Human Phosphodiesterase 4D In Complex With Roflumilast · 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 1XOQ · PDBe 1XOQ · UniProt Q08499
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