MolNFT v1 · #172651 · protein
SARS-cov-2 spike glycoprotein with 1 ACE2 bound and 1 rbd erect in clockwise direction
7A95: “SARS-cov-2 spike glycoprotein with 1 ACE2 bound and 1 rbd erect in clockwise direction”. Electron microscopy, 20 pockets (best druggability 0.84). MolNFT v1 #172651 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7A95
- Type
- protein
- Length
- 3,794 residues
- Chains
- 4
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Spike glycoprotein; Angiotensin-converting enzyme 2
- EC
- 3.4.17.23, 3.4.17.-
- UniProt
- P0DTC2, Q9BYF1
- Pockets
- 20 · best druggability 0.84
Structure
electron microscopy · 4 distinct chains · 23% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Spike glycoprotein | protein | 1069 | 18% helix, 29% strand | P0DTC2 |
| B | Spike glycoprotein | protein | 1067 | 18% helix, 27% strand | P0DTC2 |
| C | Spike glycoprotein | protein | 1070 | 17% helix, 27% strand | P0DTC2 |
| D | Angiotensin-converting enzyme 2 (EC 3.4.17.23, 3.4.17.-) | protein | 588 | 52% helix, 2% strand | Q9BYF1 |
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 | 729 | 0.84 | 0.87 | 84 | empty |
| 2 | 879 | 0.81 | 0.83 | 83 | empty |
| 3 | 1095 | 0.80 | 0.82 | 99 | empty |
| 4 | 616 | 0.80 | 0.85 | 52 | empty |
| 5 | 110 | 0.80 | 0.97 | 21 | empty |
Interfaces
4 interfaces between chains.
- B–C · 4747 Ų buried · 38 hydrogen bonds · protein-protein
- A–C · 4231 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 4208 Ų buried · 36 hydrogen bonds · protein-protein
- A–D · 991 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 45 disulfide (disulfide).
Compared structures
- 7A95 · SARS-CoV-2 Spike Glycoprotein with 1 ACE2 Bound and 1 RBD Erect in Clockwise Direction · the same entry in another collection · chain B against B, TM-score 1.00
- 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 0.97
- 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 0.97
- 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 0.97
- 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 0.97
- 3SCK · 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 0.97
- 3SCK · 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 0.97
- Q9BYF1 · AlphaFold monomer V2.0 prediction for angiotensin-converting enzyme 2 (Q9BYF1) · a predicted model of the same protein · chain D against A, TM-score 0.95
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 7A95 · PDBe 7A95 · UniProt P0DTC2 · UniProt Q9BYF1
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