Research workbench
Crystal structure of omicron BA.1.1 rbd complexed with HACE2
Analyse Crystal structure of omicron BA.1.1 rbd complexed with HACE2 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7XAZ
- Type
- protein
- Length
- 1,582 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Angiotensin-converting enzyme 2; Spike protein S1
- EC
- 3.4.17.23, 3.4.17.-
- UniProt
- Q9BYF1, P0DTC2
- Ligands
- NAG, ZN
- Pockets
- 9 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Angiotensin-converting enzyme 2 (EC 3.4.17.23, 3.4.17.-) | protein | 596 | 63% helix, 5% strand | Q9BYF1 |
| B, D | Spike protein S1 | protein | 195 | 15% helix, 30% strand | P0DTC2 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 13 copies · chains C, A, B, D
- ZN · Zinc ion · metal · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 951 | 0.70 | 0.75 | 83 | empty |
| 2 | 872 | 0.70 | 0.75 | 70 | empty |
| 3 | 489 | 0.67 | 0.78 | 43 | empty |
| 4 | 486 | 0.67 | 0.78 | 44 | empty |
| 5 | 279 | 0.56 | 0.77 | 47 | empty |
Interfaces
2 interfaces between chains.
- A–B · 943 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 939 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 disulfide, 12 glycan (disulfide, N-glycosylation).
Compared structures
- 7XAZ · Crystal structure of Omicron BA.1.1 RBD complexed with hACE2 · the same entry in another collection · chain A against A, TM-score 1.00
- 3SCJ · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain A against A, TM-score 1.00
- 3SCJ · Crystal structure of spike protein receptor-binding domain from a predicted SARS… · a predicted model of the same protein · chain A against A, 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 A against A, 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 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 Q9BYF1
- Every structure of UniProt P0DTC2
- Elsewhere: RCSB PDB 7XAZ · PDBe 7XAZ · UniProt Q9BYF1 · UniProt P0DTC2
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