MolNFT v1 · #185588 · protein
Crystal structure of angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD012
7Q25 · Angiotensin-converting enzyme: “Crystal structure of angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD012”. X-ray diffraction, 7 ligands (8J9, NAG, FUC), 10 pockets (best druggability 0.87). MolNFT…
- PDB
- 7Q25
- Type
- protein
- Length
- 1,217 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
- 8J9, NAG, FUC, BMA, ZN, MG, CL
- Pockets
- 10 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 62% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 611 | 62% helix, 3% strand | P12821 |
| B | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 606 | 62% helix, 3% strand | P12821 |
Ligands and binding sites
- 8J9 · (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · 4 copies · chains A, B
- BMA · beta-D-mannopyranose · sugar · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
- PG4 · Tetraethylene glycol · additive · 2 copies · chains A, B
- 1PE · Pentaethylene glycol · additive · chains A
- P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1194 | 0.87 | 0.88 | 119 | 8J9, 1PE, EDO, MG |
| 2 | 497 | 0.85 | 0.91 | 54 | 8J9, MG |
| 3 | 757 | 0.82 | 0.86 | 72 | PG4 |
| 4 | 222 | 0.78 | 0.92 | 27 | empty |
| 5 | 796 | 0.76 | 0.80 | 57 | ACT, PG4 |
Interfaces
1 interface between chains.
- A–B · 1076 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 6 glycan (disulfide, N-glycosylation).
Compared structures
- 7Q25 · Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual… · 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 7Q25 · PDBe 7Q25 · UniProt P12821
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