MolNFT v1 · #188405 · protein
Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 13C
7TQ7 · ORF1A protein: “Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 13C”. X-ray diffraction, 1 ligand (IRR), 2 pockets (best druggability 0.54). MolNFT v1 #188405 on GenesisL1: 3D structure, binding sites…
- PDB
- 7TQ7
- Type
- protein
- Length
- 302 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ORF1A protein
- UniProt
- A0A1L2E0X0
- Ligands
- IRR
- Pockets
- 2 · best druggability 0.54
Structure
x-ray diffraction · 1 distinct chain · 25% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ORF1A protein | protein | 302 | 25% helix, 28% strand | A0A1L2E0X0 |
Ligands and binding sites
- IRR · N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide · ligand · chains A
- PG4 · Tetraethylene glycol · additive · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 226 | 0.54 | 0.77 | 29 | IRR |
| 2 | 264 | 0.54 | 0.76 | 45 | PG4 |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7TQ7 · Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 13c · 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 A0A1L2E0X0
- Elsewhere: RCSB PDB 7TQ7 · PDBe 7TQ7 · UniProt A0A1L2E0X0
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