MolNFT v1 · #148544 · protein
Crystal structure of human angiotensin-1 converting enzyme N-domain in complex with sampatrilat-asp.
6F9R · Angiotensin-converting enzyme: “Crystal structure of human angiotensin-1 converting enzyme N-domain in complex with sampatrilat-asp.”. X-ray diffraction, 7 ligands (D0W, NAG, FUC), 9 pockets (best druggability 0.87). MolNFT v1…
- PDB
- 6F9R
- Type
- protein
- Length
- 1,211 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
- D0W, NAG, FUC, BMA, MG, ZN, CL
- Pockets
- 9 · 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 | 607 | 62% helix, 3% strand | P12821 |
| B | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 604 | 62% helix, 3% strand | P12821 |
Ligands and binding sites
- D0W · Sampatrilat-Asp · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 11 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · 4 copies · chains A, B
- BMA · beta-D-mannopyranose · sugar · 2 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- ZN · Zinc 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
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A
- PG4 · Tetraethylene glycol · additive · chains A, B
- PE8 · 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1157 | 0.87 | 0.88 | 121 | ZN, D0W, MG |
| 2 | 506 | 0.86 | 0.92 | 63 | D0W, MG |
| 3 | 242 | 0.76 | 0.90 | 34 | empty |
| 4 | 766 | 0.74 | 0.79 | 63 | PG4, ACT |
| 5 | 191 | 0.70 | 0.88 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 1046 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 6 glycan (disulfide, N-glycosylation).
Compared structures
- 6F9R · Crystal structure of human 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 A 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 6F9R · PDBe 6F9R · UniProt P12821
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