MolNFT v2 · #195326 · protein
Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1
7TDU: “Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1”. X-ray diffraction, neutron diffraction at 1.85,2.2, 1 ligand (I1W). MolNFT v2 #195326 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 7TDU
- Type
- protein
- Length
- 306 residues
- Chains
- 1
- Method
- x-ray diffraction, neutron diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.85,2.2
- Source
- Severe acute respiratory syndrome coronavirus 2
- UniProt
- P0DTD1
- Ligands
- I1W
Structure
x-ray diffraction, neutron diffraction · resolution 1.85,2.2 · 1 distinct chain.
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | — | protein | 306 | — | P0DTD1 |
Ligands and binding sites
- I1W · (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Compared structures
- 7TDU · Joint X-RAY/NEUTRON structure of SARS-cov-2 main protease (3CL mpro) in complex with bbh-1 · 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 7TDU · PDBe 7TDU · UniProt P0DTD1
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