MolNFT v1 · #107603 · protein
Crystal structure of the angiotensin-1 converting enzyme N-domain in complex with ac-sd
4UFA · Angiotensin-converting enzyme: “Crystal structure of the angiotensin-1 converting enzyme N-domain in complex with ac-sd”. X-ray diffraction, 5 ligands (NAG, BMA, FUC), 12 pockets (best druggability 0.84). MolNFT v1 #107603 on…
- PDB
- 4UFA
- 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
- 3.2.1.-, 3.4.15.1
- UniProt
- P12821
- Ligands
- NAG, BMA, FUC, ZN, CL
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 62% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 609 | 62% helix, 3% strand | P12821 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 9 copies · chains A, B
- BMA · beta-D-mannopyranose · sugar · 2 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · 2 copies · chains B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B
- P6G · Hexaethylene glycol · additive · 3 copies · chains A, 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, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 894 | 0.84 | 0.86 | 83 | P6G |
| 2 | 268 | 0.82 | 0.93 | 51 | empty |
| 3 | 701 | 0.81 | 0.85 | 65 | P6G |
| 4 | 395 | 0.80 | 0.89 | 83 | empty |
| 5 | 188 | 0.80 | 0.94 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1079 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 6 glycan, 2 modified (disulfide, N-glycosylation, acetylation).
Compared structures
- 4UFA · Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with Ac-SD · 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 4UFA · PDBe 4UFA · UniProt P12821
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