MolNFT v1 · #183517 · protein
Crystal structure of SARS COV2 main protease in complex with FSCU015
7NT3 · 3C-like proteinase: “Crystal structure of SARS COV2 main protease in complex with FSCU015”. X-ray diffraction, 1 ligand (UQZ), 6 pockets (best druggability 0.77). MolNFT v1 #183517 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7NT3
- Type
- protein
- Length
- 607 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- EC
- 3.4.22.69
- UniProt
- P0DTC1
- Ligands
- UQZ
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 305 | 25% helix, 27% strand | P0DTC1 |
| B | 3C-like proteinase (EC 3.4.22.69) | protein | 302 | 25% helix, 29% strand | P0DTC1 |
Ligands and binding sites
- UQZ · ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide · ligand · chains B
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 935 | 0.77 | 0.79 | 72 | empty |
| 2 | 59 | 0.71 | 0.98 | 21 | DMS |
| 3 | 498 | 0.61 | 0.75 | 78 | DMS |
| 4 | 194 | 0.51 | 0.77 | 32 | UQZ |
| 5 | 172 | 0.49 | 0.77 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1472 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 7NT3 · Crystal structure of SARS CoV2 main protease in complex with FSCU015 · 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 P0DTC1
- Elsewhere: RCSB PDB 7NT3 · PDBe 7NT3 · UniProt P0DTC1
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