MolNFT v1 · #183051 · protein
EM structure of SARS-cov-2 spike glycoprotein (all rbd down) in complex with covox-159
7NDC: “EM structure of SARS-cov-2 spike glycoprotein (all rbd down) in complex with covox-159”. Electron microscopy, 1 ligand (NAG), 20 pockets (best druggability 0.82). MolNFT v1 #183051 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7NDC
- Type
- protein
- Length
- 3,852 residues
- Chains
- 9
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Spike glycoprotein; Covox-159 heavy Fab chain; Covox-159 Fab light chain
- UniProt
- P0DTC2
- Ligands
- NAG
- Pockets
- 20 · best druggability 0.82
Structure
electron microscopy · 3 distinct chains · 19% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Spike glycoprotein | protein | 1063 | 22% helix, 32% strand | P0DTC2 |
| D, F, H | Covox-159 heavy Fab chain | protein | 115 | 8% helix, 53% strand | — |
| E, G, L | Covox-159 Fab light chain | protein | 106 | 6% helix, 50% strand | — |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 54 copies · chains A, C, 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, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 703 | 0.82 | 0.86 | 91 | empty |
| 2 | 502 | 0.82 | 0.88 | 68 | empty |
| 3 | 912 | 0.82 | 0.83 | 96 | empty |
| 4 | 1055 | 0.81 | 0.82 | 117 | empty |
| 5 | 1134 | 0.79 | 0.81 | 117 | empty |
Interfaces
12 interfaces between chains.
- A–B · 4904 Ų buried · 36 hydrogen bonds · protein-protein
- B–C · 4892 Ų buried · 36 hydrogen bonds · protein-protein
- A–C · 4876 Ų buried · 35 hydrogen bonds · protein-protein
- F–G · 683 Ų buried · 3 hydrogen bonds · protein-protein
- D–E · 681 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 48 disulfide, 39 glycan (disulfide, N-glycosylation).
Compared structures
- 7NDC · EM structure of SARS-CoV-2 Spike glycoprotein (all RBD down) in complex with COVOX-159 · the same entry in another collection · chain A against A, TM-score 1.00
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
- Elsewhere: RCSB PDB 7NDC · PDBe 7NDC · UniProt P0DTC2
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