MolNFT v1 · #156353 · protein
ACE2-B0AT1 complex
6M18 · Sodium-dependent neutral amino acid transporter B(0)AT1: “ACE2-B0AT1 complex”. Electron microscopy, 3 ligands (3PH, NAG, ZN), 20 pockets (best druggability 0.76). MolNFT v1 #156353 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6M18
- Type
- protein
- Length
- 2,708 residues
- Chains
- 4
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sodium-dependent neutral amino acid transporter B(0)AT1; Angiotensin-converting enzyme 2
- EC
- 3.4.17.23, 3.4.17.-
- UniProt
- Q695T7, Q9BYF1
- Ligands
- 3PH, NAG, ZN
- Pockets
- 20 · best druggability 0.76
Structure
electron microscopy · 2 distinct chains · 58% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Sodium-dependent neutral amino acid transporter B(0)AT1 | protein | 605 | 62% helix, 0% strand | Q695T7 |
| B, D | Angiotensin-converting enzyme 2 (EC 3.4.17.23, 3.4.17.-) | protein | 749 | 55% helix, 6% strand | Q9BYF1 |
Ligands and binding sites
- 3PH · 1,2-diacyl-glycerol-3-sn-phosphate · ligand · 4 copies · chains A, B, C, D
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 38 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1001 | 0.76 | 0.78 | 70 | empty |
| 2 | 1013 | 0.75 | 0.78 | 70 | empty |
| 3 | 1132 | 0.74 | 0.77 | 105 | ZN |
| 4 | 682 | 0.70 | 0.78 | 82 | empty |
| 5 | 65 | 0.70 | 0.95 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1377 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 1374 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 1311 Ų buried · 25 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 24 glycan, 10 disulfide (N-glycosylation, disulfide).
Compared structures
- 6M18 · ACE2-B0AT1 complex · the same entry in another collection · chain A against A, TM-score 1.00
- Q695T7 · AlphaFold monomer V2.0 prediction for sodium-dependent neutral amino acid transporter… · a predicted model of the same protein · chain A against A, TM-score 0.98
- Q9BYF1 · AlphaFold monomer V2.0 prediction for angiotensin-converting enzyme 2 (Q9BYF1) · a predicted model of the same protein · chain B against A, TM-score 0.95
- 3SCJ · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain B against A, TM-score 0.79
- 3SCJ · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain D against A, TM-score 0.79
- 3SCI · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain D against A, TM-score 0.79
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 Q695T7
- Every structure of UniProt Q9BYF1
- Elsewhere: RCSB PDB 6M18 · PDBe 6M18 · UniProt Q695T7 · UniProt Q9BYF1
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