MolNFT v1 · #179271 · protein
1.85 a resolution structure of SARS-cov 3CL protease in complex with deuterated GC376
7K0G · Replicase polyprotein 1A: “1.85 a resolution structure of SARS-cov 3CL protease in complex with deuterated GC376”. X-ray diffraction, 2 ligands (K36, B1S), 2 pockets (best druggability 0.54). MolNFT v1 #179271 on GenesisL1: 3D…
- PDB
- 7K0G
- Type
- protein
- Length
- 296 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Replicase polyprotein 1A
- EC
- 3.4.19.12, 3.4.22.-, 3.4.22.69
- UniProt
- P0C6U8
- Ligands
- K36, B1S
- Pockets
- 2 · best druggability 0.54
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Replicase polyprotein 1A (EC 3.4.19.12, 3.4.22.-, 3.4.22.69) | protein | 296 | 26% helix, 29% strand | P0C6U8 |
Ligands and binding sites
- K36 · (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid · ligand · chains A
- B1S · (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 183 | 0.54 | 0.79 | 27 | K36, B1S |
| 2 | 52 | 0.38 | 0.80 | 13 | empty |
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7K0G · 1.85 A resolution structure of SARS-CoV 3CL protease in complex with deuterated GC376 · 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 P0C6U8
- Elsewhere: RCSB PDB 7K0G · PDBe 7K0G · UniProt P0C6U8
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