MolNFT v1 · #165368 · protein
Crystal structure of 'RES_S2 mutant human angiotensin-1 converting enzyme N-domain in complex with SG6.
6TT3 · Angiotensin-converting enzyme: “Crystal structure of 'RES_S2 mutant human angiotensin-1 converting enzyme N-domain in complex with SG6.”. X-ray diffraction, 9 ligands (BCN, BJ2, NAG), 9 pockets (best druggability 0.87). MolNFT v1…
- PDB
- 6TT3
- Type
- protein
- Length
- 1,206 residues
- Chains
- 2
- 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, BJ2, NAG, FUC, BMA, ZN, CA, BO3, CL
- Pockets
- 9 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 63% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 603 | 63% helix, 3% strand | P12821 |
| B | Angiotensin-converting enzyme (EC 3.2.1.-, 3.4.15.1) | protein | 603 | 63% helix, 3% strand | P12821 |
Ligands and binding sites
- BCN · Bicine · ligand · 3 copies · chains A, B
- BJ2 · (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 9 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · 3 copies · chains A, B
- BMA · beta-D-mannopyranose · sugar · chains A
- ZN · Zinc ion · metal · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies
- BO3 · Boric acid · ion · 5 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, B
- PGE · Triethylene glycol · additive · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1004 | 0.87 | 0.88 | 114 | BO3, BJ2, BCN, CA |
| 2 | 1117 | 0.87 | 0.88 | 121 | BO3, BJ2, PEG, EDO, BCN, CA |
| 3 | 969 | 0.77 | 0.79 | 64 | BO3, PGE |
| 4 | 277 | 0.77 | 0.89 | 36 | empty |
| 5 | 102 | 0.61 | 0.87 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1073 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 6 glycan (disulfide, N-glycosylation).
Compared structures
- 6TT3 · Crystal structure of 'Res_S2 mutant human Angiotensin-1 converting enzyme N-domain in… · 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 6TT3 · PDBe 6TT3 · UniProt P12821
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