MolNFT v1 · #172064 · protein
Crystal structure of the open conformation of S2_S'-mutant human angiotensin-1 converting enzyme N-domain.
6ZPT · Angiotensin-converting enzyme: “Crystal structure of the open conformation of S2_S'-mutant human angiotensin-1 converting enzyme N-domain.”. X-ray diffraction, 6 ligands (BCN, NAG, FUC), 20 pockets (best druggability 0.80). MolNFT…
- PDB
- 6ZPT
- Type
- protein
- Length
- 2,396 residues
- Chains
- 4
- 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
- BCN, NAG, FUC, ZN, CA, CL
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 61% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 601 | 60% helix, 3% strand | P12821 |
| C | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 593 | 62% helix, 3% strand | P12821 |
| D | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 601 | 61% helix, 3% strand | P12821 |
Ligands and binding sites
- BCN · Bicine · ligand · 4 copies · chains A, B, C, D
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A, C, D, B
- FUC · alpha-L-fucopyranose · sugar · 3 copies · chains A, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 4 copies
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 8 copies · chains B, C, D
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · 3 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 172 | 0.80 | 0.95 | 19 | empty |
| 2 | 642 | 0.79 | 0.84 | 69 | BCN, CA |
| 3 | 637 | 0.76 | 0.82 | 59 | BCN, CA |
| 4 | 735 | 0.76 | 0.81 | 61 | empty |
| 5 | 600 | 0.72 | 0.79 | 72 | empty |
Interfaces
4 interfaces between chains.
- C–D · 1300 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 627 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 337 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 164 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide, 7 glycan (disulfide, N-glycosylation).
Compared structures
- 6ZPT · Crystal structure of the open conformation of S2_S'-mutant human Angiotensin-1 converting… · the same entry in another collection · chain D against D, 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 0.95
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 6ZPT · PDBe 6ZPT · UniProt P12821
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