MolNFT v1 · #172062 · protein
Crystal structure of the open conformation of angiotensin-1 converting enzyme N-domain.
6ZPQ · Angiotensin-converting enzyme: “Crystal structure of the open conformation of angiotensin-1 converting enzyme N-domain.”. X-ray diffraction, 9 ligands (BCN, NAG, FUC), 20 pockets (best druggability 0.76). MolNFT v1 #172062 on…
- PDB
- 6ZPQ
- Type
- protein
- Length
- 2,425 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, MG, NA, BO3, CL
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 3 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 | 608 | 62% helix, 3% strand | P12821 |
| B, C | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 605 | 62% helix, 3% strand | P12821 |
| D | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 607 | 62% helix, 3% strand | P12821 |
Ligands and binding sites
- BCN · Bicine · ligand · 5 copies · chains A, B, C, D
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 15 copies · chains A, B, D, C
- FUC · alpha-L-fucopyranose · sugar · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 4 copies
- MG · Magnesium ion · metal · 3 copies · chains A, B, C
- NA · Sodium ion · metal · chains B
- BO3 · Boric acid · ion · 8 copies · chains A, B, C, D
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 14 copies · chains A, B, C, D
- PGE · Triethylene glycol · additive · 5 copies · chains A, B, D
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B, D
- MXE · 2-methoxyethanol · additive · 2 copies · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 485 | 0.76 | 0.84 | 57 | empty |
| 2 | 793 | 0.76 | 0.80 | 70 | BCN, MG, CA |
| 3 | 261 | 0.76 | 0.89 | 35 | empty |
| 4 | 622 | 0.75 | 0.82 | 67 | BCN, BO3, MG, CA |
| 5 | 490 | 0.74 | 0.83 | 56 | BCN, EDO, CA |
Interfaces
4 interfaces between chains.
- B–D · 1127 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 599 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 320 Ų buried · 4 hydrogen bonds · protein-protein
- C–D · 48 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 disulfide, 8 glycan (disulfide, N-glycosylation).
Compared structures
- 6ZPQ · Crystal structure of the open conformation of Angiotensin-1 converting enzyme N-domain. · 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 B against A, TM-score 0.96
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 6ZPQ · PDBe 6ZPQ · UniProt P12821
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