MolNFT v1 · #39032 · protein
The structure of DPP4 in complex with an oxadiazole inhibitor
2HHA · Hypothetical protein DPP4: “The structure of DPP4 in complex with an oxadiazole inhibitor”. X-ray diffraction, 4 ligands (3TP, NAG, NDG), 17 pockets (best druggability 0.75). MolNFT v1 #39032 on GenesisL1: 3D structure, binding…
- PDB
- 2HHA
- Type
- protein
- Length
- 1,456 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypothetical protein DPP4
- EC
- 3.4.14.5
- UniProt
- Q53TN1
- Ligands
- 3TP, NAG, NDG, NA
- Pockets
- 17 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 18% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Hypothetical protein DPP4 (EC 3.4.14.5) | protein | 728 | 18% helix, 37% strand | Q53TN1 |
Ligands and binding sites
- 3TP · (2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 22 copies · chains A, B
- NDG · 2-acetamido-2-deoxy-alpha-D-glucopyranose · sugar · 2 copies · chains A
- NA · Sodium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 71 | 0.75 | 0.98 | 22 | empty |
| 2 | 838 | 0.70 | 0.76 | 99 | 3TP |
| 3 | 735 | 0.69 | 0.76 | 95 | 3TP |
| 4 | 223 | 0.53 | 0.77 | 31 | empty |
| 5 | 235 | 0.51 | 0.76 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 2299 Ų buried · 43 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 15 glycan, 10 disulfide (N-glycosylation, disulfide).
Compared structures
- 2HHA · The structure of DPP4 in complex with an oxadiazole inhibitor · 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 Q53TN1
- Elsewhere: RCSB PDB 2HHA · PDBe 2HHA · UniProt Q53TN1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.