MolNFT v1 · #94343 · protein
Crystal structure of PDE2 catalytic domain in space group P1
4HTZ · Cgmp-dependent 3',5'-cyclic phosphodiesterase: “Crystal structure of PDE2 catalytic domain in space group P1”. X-ray diffraction, 2 ligands (ZN, MG), 9 pockets (best druggability 0.75). MolNFT v1 #94343 on GenesisL1: 3D structure…
- PDB
- 4HTZ
- Type
- protein
- Length
- 1,326 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cgmp-dependent 3',5'-cyclic phosphodiesterase
- EC
- 3.1.4.17
- UniProt
- O00408
- Ligands
- ZN, MG
- Pockets
- 9 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 69% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cgmp-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) | protein | 338 | 70% helix, 0% strand | O00408 |
| B | Cgmp-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) | protein | 337 | 68% helix, 0% strand | O00408 |
| C | Cgmp-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) | protein | 325 | 68% helix, 0% strand | O00408 |
| D | Cgmp-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) | protein | 326 | 69% helix, 0% strand | O00408 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 427 | 0.75 | 0.85 | 40 | MG |
| 2 | 426 | 0.75 | 0.84 | 42 | MG |
| 3 | 418 | 0.73 | 0.83 | 41 | MG |
| 4 | 374 | 0.72 | 0.83 | 38 | MG |
| 5 | 426 | 0.58 | 0.74 | 43 | empty |
Interfaces
3 interfaces between chains.
- B–D · 1248 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 1180 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 758 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4HTZ · Crystal structure of PDE2 catalytic domain in space group P1 · 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 O00408
- Elsewhere: RCSB PDB 4HTZ · PDBe 4HTZ · UniProt O00408
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