Research workbench
Crystal structure of the PDE4D catalytic domain in complex with gebr- 18A
Analyse Crystal structure of the PDE4D catalytic domain in complex with gebr- 18A in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6F8W
- Type
- protein
- Length
- 653 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
- D0E, MG, ZN
- Pockets
- 6 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 65% 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 | 322 | 66% helix, 1% strand | Q08499 |
| B | Camp-specific 3',5'-cyclic phosphodiesterase 4D (EC 3.1.4.53) | protein | 331 | 65% helix, 1% strand | Q08499 |
Ligands and binding sites
- D0E · 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 5 copies · chains A, B
- ZN · Zinc 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 | 454 | 0.72 | 0.82 | 40 | MG, D0E |
| 2 | 439 | 0.72 | 0.82 | 41 | MG, D0E |
| 3 | 254 | 0.59 | 0.79 | 28 | empty |
| 4 | 209 | 0.59 | 0.80 | 18 | empty |
| 5 | 112 | 0.40 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 787 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 6F8W · Crystal structure of the PDE4D catalytic domain in complex with GEBR-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 6F8W · PDBe 6F8W · UniProt Q08499
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