MolNFT v1 · #49476 · protein
Human nep complexed with a bifunctional NEP/DPP IV inhibitor
2QPJ · Neprilysin: “Human nep complexed with a bifunctional NEP/DPP IV inhibitor”. X-ray diffraction, 3 ligands (I20, NAG, ZN), 11 pockets (best druggability 0.64). MolNFT v1 #49476 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2QPJ
- Type
- protein
- Length
- 696 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Neprilysin
- EC
- 3.4.24.11
- UniProt
- P08473
- Ligands
- I20, NAG, ZN
- Pockets
- 11 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 58% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Neprilysin (EC 3.4.24.11) | protein | 696 | 58% helix, 7% strand | P08473 |
Ligands and binding sites
- I20 · (2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 462 | 0.64 | 0.77 | 56 | empty |
| 2 | 129 | 0.63 | 0.87 | 28 | ZN, I20 |
| 3 | 401 | 0.62 | 0.77 | 41 | empty |
| 4 | 146 | 0.49 | 0.78 | 28 | empty |
| 5 | 67 | 0.47 | 0.83 | 20 | empty |
Modifications
Observed in the structure: 6 disulfide, 3 glycan (disulfide, N-glycosylation).
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 P08473
- Elsewhere: RCSB PDB 2QPJ · PDBe 2QPJ · UniProt P08473
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