MolNFT v1 · #181394 · protein
Crystal structure of mpro in complex with inhibitor cdd-1713
7LTN · 3C-like proteinase: “Crystal structure of mpro in complex with inhibitor cdd-1713”. X-ray diffraction, 1 ligand (YCV), 2 pockets (best druggability 0.49). MolNFT v1 #181394 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7LTN
- Type
- protein
- Length
- 306 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Ligands
- YCV
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 306 | 26% helix, 29% strand | P0DTD1 |
Ligands and binding sites
- YCV · 2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide · 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 205 | 0.49 | 0.76 | 27 | YCV |
| 2 | 77 | 0.32 | 0.74 | 16 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7LTN · Crystal structure of Mpro in complex with inhibitor CDD-1713 · 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 P0DTD1
- Elsewhere: RCSB PDB 7LTN · PDBe 7LTN · UniProt P0DTD1
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