MolNFT v1 · #113670 · protein
Crystal structure of the angiotensin-1 converting enzyme N-domain in complex with amyloid-beta fluorogenic fragment 4-10
5AMC · Angiotensin-converting enzyme: “Crystal structure of the angiotensin-1 converting enzyme N-domain in complex with amyloid-beta fluorogenic…”. X-ray diffraction, 5 ligands (NAG, FUC, BMA), 12 pockets (best druggability 0.83). MolNFT…
- PDB
- 5AMC
- Type
- protein
- Length
- 1,218 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Angiotensin-converting enzyme
- EC
- 3.4.15.1
- UniProt
- P12821
- Ligands
- NAG, FUC, BMA, ZN, CL
- Pockets
- 12 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 62% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Angiotensin-converting enzyme (EC 3.4.15.1) | protein | 609 | 62% helix, 3% strand | P12821 |
| B | Angiotensin-converting enzyme (EC 3.4.15.1) | protein | 609 | 62% helix, 3% strand | P12821 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 10 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · 3 copies · chains A, B
- BMA · beta-D-mannopyranose · sugar · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 6 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · chains A, B
- P6G · Hexaethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 829 | 0.83 | 0.86 | 80 | PEG |
| 2 | 1140 | 0.82 | 0.83 | 71 | ZN, PEG |
| 3 | 362 | 0.80 | 0.90 | 58 | empty |
| 4 | 375 | 0.79 | 0.89 | 67 | empty |
| 5 | 227 | 0.77 | 0.91 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 1055 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 6 glycan, 2 modified (disulfide, N-glycosylation, nonstandard).
Compared structures
- 5AMC · Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P12821 · AlphaFold monomer V2.0 prediction for angiotensin-converting enzyme (P12821) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P12821
- Elsewhere: RCSB PDB 5AMC · PDBe 5AMC · UniProt P12821
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