MolNFT v1 · #107006 · protein
Structure of SARS-3CL protease complex with a bromobenzoyl (S,R)-N- decalin type inhibitor
4TWW · 3C-like proteinase: “Structure of SARS-3CL protease complex with a bromobenzoyl (S,R)-N- decalin type inhibitor”. X-ray diffraction, 1 ligand (3A7), 7 pockets (best druggability 0.76). MolNFT v1 #107006 on GenesisL1: 3D structure…
- PDB
- 4TWW
- Type
- protein
- Length
- 612 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- EC
- 3.4.22.69
- UniProt
- P0C6X7
- Ligands
- 3A7
- Pockets
- 7 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3C-like proteinase (EC 3.4.22.69) | protein | 306 | 24% helix, 29% strand | P0C6X7 |
Ligands and binding sites
- 3A7 · (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal · ligand · 2 copies · chains A, B
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 | 1076 | 0.76 | 0.78 | 83 | empty |
| 2 | 253 | 0.59 | 0.79 | 42 | empty |
| 3 | 245 | 0.54 | 0.77 | 33 | 3A7 |
| 4 | 249 | 0.53 | 0.76 | 29 | 3A7 |
| 5 | 114 | 0.45 | 0.78 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 1373 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 4TWW · Structure of SARS-3CL protease complex with a Bromobenzoyl (S,R)-N-decalin type inhibitor · 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 P0C6X7
- Elsewhere: RCSB PDB 4TWW · PDBe 4TWW · UniProt P0C6X7
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