Research workbench
Tesis ACE co-crystal structure with ketone ACE inhibitor kaf
Analyse Tesis ACE co-crystal structure with ketone ACE inhibitor kaf in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3BKK
- Type
- protein
- Length
- 586 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Angiotensin-converting enzyme, somatic isoform
- EC
- 3.4.15.1
- UniProt
- P12821
- Ligands
- KAF, NAG, FUC, ZN, CL
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 62% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Angiotensin-converting enzyme, somatic isoform (EC 3.4.15.1) | protein | 586 | 62% helix, 3% strand | P12821 |
Ligands and binding sites
- KAF · N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-phenylalanine · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · chains A
- ZN · Zinc ion · metal · chains A
- CL · Chloride ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.83 | 0.91 | 54 | KAF |
| 2 | 426 | 0.81 | 0.89 | 60 | empty |
| 3 | 53 | 0.60 | 0.92 | 17 | empty |
| 4 | 63 | 0.41 | 0.81 | 12 | empty |
Modifications
Observed in the structure: 3 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 3BKK · Tesis ACE co-crystal structure with ketone ACE inhibitor kAF · 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 3BKK · PDBe 3BKK · UniProt P12821
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