MolNFT v1 · #173920 · protein
Crystal structure of SARS-cov-2 macrodomain in complex with adenosine
7BF3 · NSP3 macrodomain: “Crystal structure of SARS-cov-2 macrodomain in complex with adenosine”. X-ray diffraction, 2 ligands (ADN, MG), 7 pockets (best druggability 0.77). MolNFT v1 #173920 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7BF3
- Type
- protein
- Length
- 861 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NSP3 macrodomain
- EC
- 3.4.19.12, 3.4.22.-, 3.4.22.69, 2.7.7.48, 3.6.4.12, 3.6.4.13, 3.1.13.-, 3.1.-.-, 2.1.1.-
- UniProt
- P0DTD1
- Ligands
- ADN, MG
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, E | NSP3 macrodomain (EC 3.4.19.12, 3.4.22.-, 3.4.22.69, 2.7.7.48, 3.6.4.12, 3.6.4.13, 3.1.13.-, 3.1.-.-, 2.1.1.-) | protein | 172 | 41% helix, 19% strand | P0DTD1 |
| C | NSP3 macrodomain (EC 3.4.19.12, 3.4.22.-, 3.4.22.69, 2.7.7.48, 3.6.4.12, 3.6.4.13, 3.1.13.-, 3.1.-.-, 2.1.1.-) | protein | 173 | 42% helix, 20% strand | P0DTD1 |
Ligands and binding sites
- ADN · Adenosine · ligand · 2 copies · chains A, C, B
- MG · Magnesium ion · metal · 2 copies · chains B, C
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, D, B, E, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 969 | 0.77 | 0.79 | 110 | EDO, ADN |
| 2 | 766 | 0.68 | 0.76 | 54 | empty |
| 3 | 346 | 0.65 | 0.80 | 38 | EDO, ADN |
| 4 | 378 | 0.63 | 0.78 | 33 | empty |
| 5 | 194 | 0.55 | 0.79 | 38 | EDO |
Interfaces
6 interfaces between chains.
- A–D · 528 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 485 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 357 Ų buried · 3 hydrogen bonds · protein-protein
- B–E · 264 Ų buried · 4 hydrogen bonds · protein-protein
- C–E · 111 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 7BF3 · Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine · 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 P0DTD1
- Elsewhere: RCSB PDB 7BF3 · PDBe 7BF3 · UniProt P0DTD1
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