MolNFT v1 · #135444 · protein
Crystal structure of human phosphodiesterase 2A with 3-{5-methyl-[1,2, 4]TRIAZOLO[1,5-A]PYRIMIDIN-7-yl-1-[(naphthalene-2-yl) CARBONYL]PIPERIDINE
5TZA · Cgmp-dependent 3',5'-cyclic phosphodiesterase: “Crystal structure of human phosphodiesterase 2A with 3-{5-methyl-[1,2…”. X-ray diffraction, 3 ligands (7OG, ZN, MG), 13 pockets (best druggability 0.82). MolNFT v1 #135444 on…
- PDB
- 5TZA
- Type
- protein
- Length
- 1,340 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
- 7OG, ZN, MG
- Pockets
- 13 · best druggability 0.82
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 | 341 | 69% helix, 0% strand | O00408 |
| B | Cgmp-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) | protein | 338 | 69% helix, 0% strand | O00408 |
| C | Cgmp-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) | protein | 328 | 69% helix, 0% strand | O00408 |
| D | Cgmp-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) | protein | 333 | 69% helix, 0% strand | O00408 |
Ligands and binding sites
- 7OG · [(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl) piperidin-1-yl](naphthalen-2-yl)methanone · ligand · 4 copies · chains A, B, C, D
- 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
13 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 923 | 0.82 | 0.83 | 69 | 7OG, MG |
| 2 | 380 | 0.73 | 0.84 | 39 | 7OG, MG |
| 3 | 350 | 0.72 | 0.84 | 39 | 7OG, MG |
| 4 | 365 | 0.72 | 0.84 | 43 | 7OG, MG |
| 5 | 766 | 0.72 | 0.78 | 64 | empty |
Interfaces
5 interfaces between chains.
- C–D · 877 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 818 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 806 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 506 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 104 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5TZA · CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A WITH… · 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 5TZA · PDBe 5TZA · UniProt O00408
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