MolNFT v1 · #172429 · protein
Crystal structure of T. brucei pde-B1 catalytic domain with inhibitor npd-617
7A28 · Phosphodiesterase: “Crystal structure of T. brucei pde-B1 catalytic domain with inhibitor npd-617”. X-ray diffraction, 4 ligands (GAI, QWT, ZN), 3 pockets (best druggability 0.74). MolNFT v1 #172429 on GenesisL1: 3D structure…
- PDB
- 7A28
- Type
- protein
- Length
- 665 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphodiesterase
- EC
- 3.1.4.-
- UniProt
- Q8WQX9
- Ligands
- GAI, QWT, ZN, MG
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphodiesterase (EC 3.1.4.-) | protein | 333 | 71% helix, 0% strand | Q8WQX9 |
| B | Phosphodiesterase (EC 3.1.4.-) | protein | 332 | 71% helix, 0% strand | Q8WQX9 |
Ligands and binding sites
- GAI · Guanidine · ligand · 5 copies · chains A, B
- QWT · 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · 6 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 613 | 0.74 | 0.81 | 57 | QWT, MG |
| 2 | 493 | 0.71 | 0.80 | 43 | QWT, MG |
| 3 | 227 | 0.51 | 0.76 | 31 | PEG, GOL |
Interfaces
1 interface between chains.
- A–B · 753 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7A28 · Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617 · 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 Q8WQX9
- Elsewhere: RCSB PDB 7A28 · PDBe 7A28 · UniProt Q8WQX9
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