MolNFT v1 · #177099 · protein
The co-crystal structure of ACE2 with Fab
7E7E · Processed angiotensin-converting enzyme 2: “The co-crystal structure of ACE2 with Fab”. X-ray diffraction, 1 ligand (ZN), 20 pockets (best druggability 0.86). MolNFT v1 #177099 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 7E7E
- Type
- protein
- Length
- 2,016 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Processed angiotensin-converting enzyme 2; H11B11-Fab
- UniProt
- Q9BYF1
- Ligands
- ZN
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Processed angiotensin-converting enzyme 2 | protein | 588 | 60% helix, 3% strand | Q9BYF1 |
| H, C | H11B11-Fab | protein | 208 | 6% helix, 48% strand | — |
| L, D | H11B11-Fab | protein | 210 | 7% helix, 51% strand | — |
| B | Processed angiotensin-converting enzyme 2 | protein | 592 | 60% helix, 4% strand | Q9BYF1 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains A, 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, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 800 | 0.86 | 0.89 | 89 | empty |
| 2 | 954 | 0.79 | 0.81 | 74 | ZN |
| 3 | 520 | 0.72 | 0.80 | 41 | empty |
| 4 | 489 | 0.70 | 0.80 | 55 | empty |
| 5 | 384 | 0.62 | 0.77 | 45 | empty |
Interfaces
9 interfaces between chains.
- H–L · 1779 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 1681 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 402 Ų buried · 1 hydrogen bond · protein-protein
- H–B · 399 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 389 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 7E7E · The co-crystal structure of ACE2 with Fab · the same entry in another collection · chain B against B, TM-score 1.00
- 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 0.98
- 3SCI · 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 0.95
- 3SCI · 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 0.95
- 3SCK · 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 0.94
- 3SCK · 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 0.94
- 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 0.94
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 Q9BYF1
- Elsewhere: RCSB PDB 7E7E · PDBe 7E7E · UniProt Q9BYF1
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