2HAL
An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Hepatitis A Protease 3C | polymer | 212 | 23288.8 | 1 | UniProt (Q81090) Pfam (PF00548) UniProt (by SIFTS) (P08617) | Hepatitis A virus | |
| 2 | B (I) | N-ACETYL-LEUCYL-PHENYLALANYL-PHENYLALANYL-GLUTAMATE-FLUOROMETHYLKETONE INHIBITOR | polymer | 6 | 598.7 | 1 | BIRD (PRD_000242) | AC-LFFE-FMK | |
| 3 | C (A) | N-[(BENZYLOXY)CARBONYL]-L-ALANINE | non-polymer | 223.2 | 1 | Chemie (BBL) | |||
| 4 | D, E (A, I) | water | water | 18.0 | 435 | Chemie (HOH) |
Sequence modifications
A: 1 - 212 (UniProt: Q81090)
I: 1 - 6 (PDB: 2HAL)
| PDB | External Database | Details |
|---|---|---|
| Ser 24 | Cys 1543 | engineered mutation |
| PDB | External Database | Details |
|---|---|---|
| Glu 5 | Glk 5 | microheterogeneity |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 23887.5 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 223.2 | |
| All* | Total formula weight | 24110.8 |
