MolNFT v1 · #135467 · protein
Crystal structure of human phosphodiesterase 2A in complex with 1-[(3- chloro-4-FLUOROPHENYL)CARBONYL]-3,3-difluoro-5-{5-methyl-[1,2, 4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}PIPERIDINE
5TZX · Cgmp-dependent 3',5'-cyclic phosphodiesterase: “Crystal structure of human phosphodiesterase 2A in complex with 1-[(3…”. X-ray diffraction, 3 ligands (7OY, ZN, MG), 13 pockets (best druggability 0.83). MolNFT v1 #135467 on…
- PDB
- 5TZX
- Type
- protein
- Length
- 1,334 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
- 7OY, ZN, MG
- Pockets
- 13 · best druggability 0.83
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 | 342 | 69% helix, 0% strand | O00408 |
| B | Cgmp-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) | protein | 337 | 69% helix, 0% strand | O00408 |
| C | Cgmp-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) | protein | 327 | 68% helix, 0% strand | O00408 |
| D | Cgmp-dependent 3',5'-cyclic phosphodiesterase (EC 3.1.4.17) | protein | 328 | 70% helix, 0% strand | O00408 |
Ligands and binding sites
- 7OY · (3-chloro-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-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, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 785 | 0.83 | 0.86 | 66 | 7OY, MG |
| 2 | 796 | 0.76 | 0.80 | 91 | empty |
| 3 | 379 | 0.73 | 0.84 | 37 | 7OY, MG |
| 4 | 359 | 0.73 | 0.84 | 41 | 7OY, MG |
| 5 | 344 | 0.71 | 0.84 | 34 | 7OY, MG |
Interfaces
5 interfaces between chains.
- C–D · 897 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 866 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 824 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 443 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 133 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5TZX · CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH… · the same entry in another collection · chain D against D, 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 5TZX · PDBe 5TZX · UniProt O00408
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