Attributes
UniProt ID
Protein Name
Endothiapepsin
Ligand Name
N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide
DrugBank ID
None
PDB Ligand Accession
ChEMBL ID
n/a
PubChem ID
n/a
InChIKey
RRJUDVVMLCYZDV-DTXPUJKBSA-O
SMILES
CC(C)(C)S(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)NC(CC3CCCCC3)C(C(C(=O)NCCN4CCOCC4)(F)F)(O)O
Drug Action
No data available
Affinity Metrics
No affinity data available
3D Structure
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Structure: 1EPR
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Color Legend
Unassigned regionsLigand / hetero atomse1eprE2e1eprE3
ECOD domains from experimental PDB structures interacting with ligand 0QS
| UniProt | DrugBank | PDB Ligand | PDB ID | ECOD Domain | Range Definition |
|---|---|---|---|---|---|
| P11838 | n/a | 0QS | 1epr | e1eprE2 | E:-2-174 |
| P11838 | n/a | 0QS | 1epr | e1eprE3 | E:175-326 |
| P11838 | n/a | 0QS | 1od1 | e1od1A2 | A:1-178 |
| P11838 | n/a | 0QS | 1od1 | e1od1A3 | A:179-330 |
| P11838 | n/a | 0QS | 2jji | e2jjiA2 | A:1-178 |
| P11838 | n/a | 0QS | 2jji | e2jjiA3 | A:179-330 |
| P11838 | n/a | 0QS | 2jjj | e2jjjA2 | A:1-178 |
| P11838 | n/a | 0QS | 2jjj | e2jjjA3 | A:179-330 |
| P11838 | n/a | 0QS | 2vs2 | e2vs2A2 | A:1-178 |
| P11838 | n/a | 0QS | 2vs2 | e2vs2A3 | A:179-330 |