MolNFT v1 · #85869 · protein
Human angiotensin-converting enzyme in complex with bppb
4APJ: “Human angiotensin-converting enzyme in complex with bppb”. X-ray diffraction, 4 ligands (NAG, BMA, CL), 3 pockets (best druggability 0.86). MolNFT v1 #85869 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4APJ
- Type
- protein
- Length
- 592 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Angiotensin-converting enzyme; Bradykinin-potentiating peptide B
- EC
- 3.2.1.-, 3.4.15.1
- UniProt
- P12821, P01021
- Ligands
- NAG, BMA, CL, SO4
- Pockets
- 3 · best druggability 0.86
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 | 581 | 63% helix, 3% strand | P12821 |
| P | Bradykinin-potentiating peptide B | protein | 11 | 0% helix, 9% strand | P01021 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- BMA · beta-D-mannopyranose · sugar
- CL · Chloride ion · ion · 3 copies · chains A, P
- SO4 · Sulfate ion · ion · chains A
- PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol · additive · 3 copies · chains A
- ACT · Acetate ion · additive · chains A, P
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 | 640 | 0.86 | 0.91 | 78 | CL |
| 2 | 575 | 0.84 | 0.89 | 72 | PE4, ACT |
| 3 | 85 | 0.33 | 0.74 | 28 | empty |
Interfaces
1 interface between chains.
- A–P · 1128 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, cyclization).
Compared structures
- 4APJ · Human angiotensin-converting enzyme in complex with BPPb · 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 0.98
- P01021 · AlphaFold monomer V2.0 prediction for bradykinin-potentiating and C-type natriuretic… · a predicted model of the same protein · chain P against A, TM-score 0.35
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
- Every structure of UniProt P01021
- Elsewhere: RCSB PDB 4APJ · PDBe 4APJ · UniProt P12821 · UniProt P01021
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