MolNFT v1 · #152613 · protein
Crystal structure of PDE4D complexed with a novel inhibitor
6INK · Camp-specific 3',5'-cyclic phosphodiesterase 4D: “Crystal structure of PDE4D complexed with a novel inhibitor”. X-ray diffraction, 3 ligands (AKU, ZN, MG), 4 pockets (best druggability 0.72). MolNFT v1 #152613 on GenesisL1: 3D…
- PDB
- 6INK
- 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
- 4 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 67% 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 | 68% 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 · 4 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 | 439 | 0.72 | 0.82 | 44 | MG, AKU, EDO |
| 2 | 450 | 0.71 | 0.81 | 41 | MG, AKU, EDO |
| 3 | 321 | 0.58 | 0.77 | 40 | EDO |
| 4 | 177 | 0.52 | 0.78 | 26 | EDO |
Interfaces
1 interface between chains.
- A–B · 756 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6INK · 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 6INK · PDBe 6INK · UniProt Q08499
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