6BQJ
CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 16)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C (A, B, C) | NS3 protease | polymer | 219 | 23261.3 | 3 | UniProt (A0A075D220) Pfam (PF02907) UniProt (by SIFTS) (P27958) | Hepatitis C virus | |
| 2 | D, I, M (A, B, C) | N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide | non-polymer | 801.9 | 3 | Chemie (Z1B) | |||
| 3 | E, J, N (A, B, C) | ZINC ION | non-polymer | 65.4 | 3 | Chemie (ZN) | |||
| 4 | F, K, O (A, B, C) | CHLORIDE ION | non-polymer | 35.5 | 3 | Chemie (CL) | |||
| 5 | G, H, L, P, Q... (A, B, C) | ACETATE ION | non-polymer | 59.0 | 6 | Chemie (ACT) | |||
| 6 | S, T, U (A, B, C) | water | water | 18.0 | 311 | Chemie (HOH) |
Sequence modifications
A, B, C: 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 | 3 |
| Total formula weight | 69783.9 | |
| Non-Polymers* | Number of molecules | 15 |
| Total formula weight | 3062.5 | |
| All* | Total formula weight | 72846.5 |
