MolNFT v1 · #59003 · protein
Testis ACE co-crystal structure with ketone ACE inhibitor kaw
3BKL · Angiotensin-converting enzyme, somatic isoform: “Testis ACE co-crystal structure with ketone ACE inhibitor kaw”. X-ray diffraction, 5 ligands (KAW, NAG, FUC), 3 pockets (best druggability 0.86). MolNFT v1 #59003 on GenesisL1: 3D…
- PDB
- 3BKL
- Type
- protein
- Length
- 582 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
- KAW, NAG, FUC, ZN, CL
- Pockets
- 3 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 64% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Angiotensin-converting enzyme, somatic isoform (EC 3.4.15.1) | protein | 582 | 64% helix, 3% strand | P12821 |
Ligands and binding sites
- KAW · N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-tryptophan · 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
- ACT · Acetate ion · additive · 3 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 633 | 0.86 | 0.90 | 71 | KAW, GOL |
| 2 | 826 | 0.84 | 0.86 | 74 | ACT, KAW |
| 3 | 72 | 0.33 | 0.75 | 23 | ACT |
Modifications
Observed in the structure: 3 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 3BKL · Testis ACE co-crystal structure with ketone ACE inhibitor kAW · 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 3BKL · PDBe 3BKL · UniProt P12821
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