MolNFT v1 · #191288 · protein
Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16D
8CZU · 3C-like proteinase: “Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16D”. X-ray diffraction, 1 ligand (P9R), 2 pockets (best druggability 0.53). MolNFT v1 #191288 on GenesisL1: 3D structure, binding…
- PDB
- 8CZU
- Type
- protein
- Length
- 303 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- UniProt
- A0A1L2E0X0
- Ligands
- P9R
- Pockets
- 2 · best druggability 0.53
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase | protein | 303 | 24% helix, 27% strand | A0A1L2E0X0 |
Ligands and binding sites
- P9R · [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 218 | 0.53 | 0.77 | 33 | P9R |
| 2 | 278 | 0.53 | 0.75 | 42 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 8CZU · Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d · 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 8CZU · PDBe 8CZU · UniProt A0A1L2E0X0
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