MolNFT v1 · #82335 · protein
Crystal structure of human depiptidyl peptidase IV (dpp-4) in complex with a prolylthiazolidine inhibitor #1
3VJM · Dipeptidyl peptidase 4: “Crystal structure of human depiptidyl peptidase IV (dpp-4) in complex with a prolylthiazolidine inhibitor #1”. X-ray diffraction, 2 ligands (W61, NAG), 14 pockets (best druggability 0.74). MolNFT v1 #82335…
- PDB
- 3VJM
- Type
- protein
- Length
- 1,458 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
- W61, NAG
- Pockets
- 14 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 18% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dipeptidyl peptidase 4 (EC 3.4.14.5) | protein | 729 | 18% helix, 38% strand | P27487 |
Ligands and binding sites
- W61 · 1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 17 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 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 | 0.74 | 0.97 | 22 | empty |
| 2 | 1141 | 0.71 | 0.75 | 131 | W61 |
| 3 | 702 | 0.70 | 0.77 | 96 | W61 |
| 4 | 282 | 0.55 | 0.76 | 44 | empty |
| 5 | 219 | 0.51 | 0.76 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 2317 Ų buried · 46 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 glycan, 10 disulfide (N-glycosylation, disulfide).
Compared structures
- 3VJM · Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with a… · the same entry in another collection · chain A against A, TM-score 1.00
- P27487 · AlphaFold monomer V2.0 prediction for dipeptidyl peptidase 4 (P27487) · a predicted model of the same protein · chain B 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 P27487
- Elsewhere: RCSB PDB 3VJM · PDBe 3VJM · UniProt P27487
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