MolNFT v1 · #36605 · protein
Crystal structure of SARS macro domain in complex with ADP- ribose at 1.8 a resolution
2FAV · Replicase polyprotein 1AB (PP1AB) (ORF1AB): “Crystal structure of SARS macro domain in complex with ADP- ribose at 1.8 a resolution”. X-ray diffraction, 1 ligand (APR), 7 pockets (best druggability 0.73). MolNFT v1 #36605 on…
- PDB
- 2FAV
- Type
- protein
- Length
- 514 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Replicase polyprotein 1AB (PP1AB) (ORF1AB)
- UniProt
- P59641
- Ligands
- APR
- Pockets
- 7 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Replicase polyprotein 1AB (PP1AB) (ORF1AB) | protein | 172 | 42% helix, 19% strand | P59641 |
| B, C | Replicase polyprotein 1AB (PP1AB) (ORF1AB) | protein | 171 | 40% helix, 19% strand | P59641 |
Ligands and binding sites
- APR · Adenosine-5-diphosphoribose · ligand · chains B, 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 402 | 0.73 | 0.83 | 66 | empty |
| 2 | 207 | 0.65 | 0.84 | 34 | APR |
| 3 | 121 | 0.58 | 0.85 | 33 | empty |
| 4 | 134 | 0.54 | 0.81 | 24 | empty |
| 5 | 71 | 0.36 | 0.77 | 12 | empty |
Interfaces
2 interfaces between chains.
- A–B · 681 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 424 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 9 modified (engineered).
Compared structures
- 2FAV · Crystal structure of SARS macro domain in complex with ADP-ribose at 1.8 A resolution · 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 P59641
- Elsewhere: RCSB PDB 2FAV · PDBe 2FAV · UniProt P59641
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