MolNFT v1 · #36890 · protein
Human dipeptidyl peptidase IV/CD26 in complex with an inhibitor
2FJP · Dipeptidyl peptidase 4: “Human dipeptidyl peptidase IV/CD26 in complex with an inhibitor”. X-ray diffraction, 2 ligands (S14, NAG), 17 pockets (best druggability 0.72). MolNFT v1 #36890 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2FJP
- Type
- protein
- Length
- 1,456 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dipeptidyl peptidase 4
- EC
- 3.4.14.5
- UniProt
- P27487
- Ligands
- S14, NAG
- Pockets
- 17 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 18% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dipeptidyl peptidase 4 (EC 3.4.14.5) | protein | 728 | 18% helix, 37% strand | P27487 |
Ligands and binding sites
- S14 · 6-(4-{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 24 copies · chains A, B
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 | 56 | 0.72 | 0.98 | 16 | empty |
| 2 | 759 | 0.70 | 0.76 | 94 | S14 |
| 3 | 701 | 0.69 | 0.76 | 88 | S14 |
| 4 | 252 | 0.52 | 0.76 | 31 | empty |
| 5 | 230 | 0.52 | 0.76 | 36 | empty |
Interfaces
1 interface between chains.
- A–B · 2313 Ų buried · 43 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 15 glycan, 10 disulfide (N-glycosylation, disulfide).
Compared structures
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 P27487
- Elsewhere: RCSB PDB 2FJP · PDBe 2FJP · UniProt P27487
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