MolNFT v1 · #188406 · protein
Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 14D
7TQ8 · ORF1A protein: “Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 14D”. X-ray diffraction, 2 ligands (IRK, IUB), 2 pockets (best druggability 0.54). MolNFT v1 #188406 on GenesisL1: 3D structure, binding…
- PDB
- 7TQ8
- 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
- IRK, IUB
- Pockets
- 2 · best druggability 0.54
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ORF1A protein | protein | 302 | 24% helix, 27% strand | A0A1L2E0X0 |
Ligands and binding sites
- IRK · (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid · ligand · chains A
- IUB · (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 218 | 0.54 | 0.78 | 31 | IRK, IUB |
| 2 | 196 | 0.47 | 0.75 | 35 | PG4 |
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7TQ8 · Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 14d · 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 7TQ8 · PDBe 7TQ8 · UniProt A0A1L2E0X0
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