6BQK
CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 18)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | NS3 protease | polymer | 219 | 23261.3 | 2 | UniProt (A0A075D220) Pfam (PF02907) UniProt (by SIFTS) (P27958) In PDB | Hepatitis C virus | |
| 2 | A, B | N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide | non-polymer | 772.3 | 2 | Chemie (Z1E) | |||
| 3 | A, B | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 4 | water | water | 18.0 | 149 | Chemie (HOH) |
Sequence modifications
A, B: 4 - 182 (UniProt: A0A075D220)
| PDB | External Database | Details |
|---|---|---|
| Met -14 | - | initiating methionine |
| Lys -13 | - | expression tag |
| Lys -12 | - | expression tag |
| Lys -11 | - | expression tag |
| Gly -10 | - | expression tag |
| Ser -9 | - | expression tag |
| Val -8 | - | expression tag |
| Val -7 | - | expression tag |
| Ile -6 | - | expression tag |
| Val -5 | - | expression tag |
| Gly -4 | - | expression tag |
| Arg -3 | - | expression tag |
| Ile -2 | - | expression tag |
| Asn -1 | - | expression tag |
| Leu 0 | - | expression tag |
| Ser 1 | - | expression tag |
| Gly 2 | - | expression tag |
| Asp 3 | - | expression tag |
| Glu 13 | Leu 13 | conflict |
| Glu 14 | Leu 14 | conflict |
| Gln 17 | Ile 17 | conflict |
| Glu 18 | Ile 18 | conflict |
| Gln 21 | Leu 21 | conflict |
| Ser 47 | Cys 47 | conflict |
| Leu 52 | Cys 52 | conflict |
| Thr 72 | Ile 72 | conflict |
| Lys 80 | Gln 80 | conflict |
| Gln 86 | Pro 86 | conflict |
| Ser 174 | Asn 174 | conflict |
| Ala 183 | - | expression tag |
| Ile 184 | - | expression tag |
| Arg 185 | - | expression tag |
| Ala 186 | - | expression tag |
| Pro 187 | - | expression tag |
| Ser 188 | - | expression tag |
| Thr 189 | - | expression tag |
| Ser 190 | - | expression tag |
| Leu 191 | - | expression tag |
| Arg 192 | - | expression tag |
| Pro 193 | - | expression tag |
| His 194 | - | expression tag |
| Ser 195 | - | expression tag |
| Ser 196 | - | expression tag |
| Thr 197 | - | expression tag |
| Thr 198 | - | expression tag |
| Thr 199 | - | expression tag |
| Thr 200 | - | expression tag |
| Thr 201 | - | expression tag |
| Thr 202 | - | expression tag |
| Glu 203 | - | expression tag |
| Ile 204 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 46522.6 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 1675.3 | |
| All* | Total formula weight | 48198.0 |
