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Crystal structure of human depiptidyl peptidase IV (dpp-4) in complex with a prolylthiazolidine inhibitor #2
Analyse Crystal structure of human depiptidyl peptidase IV (dpp-4) in complex with a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3VJL
- 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
- W94, NAG
- Pockets
- 15 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 19% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dipeptidyl peptidase 4 (EC 3.4.14.5) | protein | 729 | 19% helix, 38% strand | P27487 |
Ligands and binding sites
- W94 · [(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 16 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 893 | 0.71 | 0.76 | 99 | W94 |
| 2 | 51 | 0.71 | 0.98 | 17 | empty |
| 3 | 766 | 0.70 | 0.76 | 89 | W94 |
| 4 | 409 | 0.54 | 0.73 | 47 | empty |
| 5 | 248 | 0.53 | 0.76 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 2312 Ų buried · 46 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 11 glycan, 10 disulfide (N-glycosylation, disulfide).
Compared structures
- 3VJL · 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 3VJL · PDBe 3VJL · UniProt P27487
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