MolNFT v1 · #152615 · protein
Crystal structure of PDE4D complexed with a novel inhibitor
6INM · Camp-specific 3',5'-cyclic phosphodiesterase 4D: “Crystal structure of PDE4D complexed with a novel inhibitor”. X-ray diffraction, 3 ligands (AKU, ZN, MG), 5 pockets (best druggability 0.71). MolNFT v1 #152615 on GenesisL1: 3D…
- PDB
- 6INM
- Type
- protein
- Length
- 641 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
- AKU, ZN, MG
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 68% 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 | 323 | 67% helix, 1% strand | Q08499 |
| B | Camp-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.53) | protein | 318 | 69% helix, 1% strand | Q08499 |
Ligands and binding sites
- AKU · (1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde · 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 · chains 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 | 0.71 | 0.82 | 39 | MG, AKU, EDO |
| 2 | 406 | 0.71 | 0.82 | 43 | MG, AKU |
| 3 | 178 | 0.55 | 0.80 | 28 | empty |
| 4 | 232 | 0.55 | 0.77 | 25 | empty |
| 5 | 130 | 0.41 | 0.75 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 785 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6INM · Crystal structure of PDE4D complexed with a novel inhibitor · 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 6INM · PDBe 6INM · UniProt Q08499
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.