MolNFT v1 · #94886 · protein
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
4IA0 · Cgmp-specific 3',5'-cyclic phosphodiesterase: “Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors”. X-ray diffraction, 3 ligands (5BB, ZN, MG), 2 pockets (best druggability 0.64). MolNFT v1 #94886 on…
- PDB
- 4IA0
- Type
- protein
- Length
- 292 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cgmp-specific 3',5'-cyclic phosphodiesterase
- EC
- 3.1.4.35
- UniProt
- O76074
- Ligands
- 5BB, ZN, MG
- Pockets
- 2 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 68% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cgmp-specific 3',5'-cyclic phosphodiesterase (EC 3.1.4.35) | protein | 292 | 68% helix, 0% strand | O76074 |
Ligands and binding sites
- 5BB · 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one · ligand · chains A
- ZN · Zinc ion · metal · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 343 | 0.64 | 0.79 | 39 | 5BB, MG |
| 2 | 62 | 0.43 | 0.82 | 19 | empty |
Compared structures
- 4IA0 · Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
- O76074 · AlphaFold monomer V2.0 prediction for cgmp-specific 3',5'-cyclic phosphodiesterase… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 O76074
- Elsewhere: RCSB PDB 4IA0 · PDBe 4IA0 · UniProt O76074
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