MolNFT v1 · #182192 · protein
Cryo-EM structure of the SARS-cov-2 N501Y mutant spike protein ectodomain bound to human ACE2 ectodomain
7MJM · Spike glycoprotein: “Cryo-EM structure of the SARS-cov-2 N501Y mutant spike protein ectodomain bound to human ACE2 ectodomain”. Electron microscopy, 1 ligand (NAG), 20 pockets (best druggability 0.86). MolNFT v1 #182192 on…
- PDB
- 7MJM
- Type
- protein
- Length
- 4,312 residues
- Chains
- 5
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Spike glycoprotein; Processed angiotensin-converting enzyme 2
- UniProt
- P0DTC2, Q9BYF1
- Ligands
- NAG
- Pockets
- 20 · best druggability 0.86
Structure
electron microscopy · 2 distinct chains · 36% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Spike glycoprotein | protein | 1040 | 22% helix, 34% strand | P0DTC2 |
| D, E | Processed angiotensin-converting enzyme 2 | protein | 596 | 60% helix, 3% strand | Q9BYF1 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 68 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1117 | 0.86 | 0.87 | 140 | empty |
| 2 | 622 | 0.85 | 0.90 | 76 | empty |
| 3 | 471 | 0.79 | 0.87 | 46 | empty |
| 4 | 475 | 0.78 | 0.86 | 66 | empty |
| 5 | 802 | 0.77 | 0.81 | 99 | empty |
Interfaces
5 interfaces between chains.
- A–C · 4654 Ų buried · 51 hydrogen bonds · protein-protein
- B–C · 4456 Ų buried · 39 hydrogen bonds · protein-protein
- A–B · 4377 Ų buried · 39 hydrogen bonds · protein-protein
- A–D · 978 Ų buried · 11 hydrogen bonds · protein-protein
- B–E · 965 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 50 glycan, 46 disulfide (N-glycosylation, disulfide).
Compared structures
- 7MJM · Cryo-EM structure of the SARS-CoV-2 N501Y mutant spike protein ectodomain bound to human… · the same entry in another collection · chain E against E, TM-score 1.00
- Q9BYF1 · AlphaFold monomer V2.0 prediction for angiotensin-converting enzyme 2 (Q9BYF1) · a predicted model of the same protein · chain E against A, TM-score 0.99
- 3SCI · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain E 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 E against A, TM-score 0.98
- 3SCJ · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain E against A, TM-score 0.98
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 P0DTC2
- Every structure of UniProt Q9BYF1
- Elsewhere: RCSB PDB 7MJM · PDBe 7MJM · UniProt P0DTC2 · UniProt Q9BYF1
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