MolNFT v1 · #187180 · protein
Room temperature X-ray structure of SARS-cov-2 main protease in complex with compound Z1530724963
7S4B · 3C-like proteinase: “Room temperature X-ray structure of SARS-cov-2 main protease in complex with compound Z1530724963”. X-ray diffraction, 1 ligand (87H), 2 pockets (best druggability 0.48). MolNFT v1 #187180 on GenesisL1: 3D…
- PDB
- 7S4B
- Type
- protein
- Length
- 306 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Ligands
- 87H
- Pockets
- 2 · best druggability 0.48
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 306 | 26% helix, 28% strand | P0DTD1 |
Ligands and binding sites
- 87H · (2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 206 | 0.48 | 0.75 | 27 | 87H |
| 2 | 186 | 0.48 | 0.76 | 33 | empty |
Compared structures
- 7S4B · Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound… · 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 7S4B · PDBe 7S4B · UniProt P0DTD1
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