4NWK
Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | HCV NS3 1a Protease | polymer | 219 | 23261.3 | 1 | UniProt (A8DG50) Pfam (PF02907) | Hepatitis C virus | |
| 2 | B (A) | N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide | non-polymer | 713.8 | 1 | Chemie (2R8) | |||
| 3 | C (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 4 | D (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 5 | E, F, G, H, I... (A) | GLYCEROL | non-polymer | 92.1 | 7 | Chemie (GOL) | |||
| 6 | L (A) | water | water | 18.0 | 202 | Chemie (HOH) |
Sequence modifications
A: -10 - 0 (UniProt: A8DG50)
A: 5 - 182 (UniProt: A8DG50)
| PDB | External Database | Details |
|---|---|---|
| Met -14 | - | expression tag |
| Lys -13 | - | expression tag |
| Lys -12 | - | expression tag |
| Lys -11 | - | expression tag |
| Ser -9 | Cys 1679 | SEE REMARK 999 |
| Ile -2 | Val 1686 | SEE REMARK 999 |
| Asn -1 | Ile 1687 | SEE REMARK 999 |
| PDB | External Database | Details |
|---|---|---|
| Ser 1 | - | linker |
| Gly 2 | - | linker |
| Asp 3 | - | linker |
| Thr 4 | - | linker |
| Glu 13 | Leu 1043 | engineered mutation |
| Glu 14 | Leu 1044 | engineered mutation |
| Gln 17 | Ile 1047 | engineered mutation |
| Glu 18 | Ile 1048 | engineered mutation |
| Gln 21 | Leu 1051 | engineered mutation |
| Thr 40 | Ala 1070 | engineered mutation |
| Ser 47 | Cys 1077 | engineered mutation |
| Leu 52 | Cys 1082 | engineered mutation |
| Thr 72 | Ile 1102 | engineered mutation |
| Gln 86 | Pro 1116 | engineered mutation |
| 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 | 1 |
| Total formula weight | 23261.3 | |
| Non-Polymers* | Number of molecules | 10 |
| Total formula weight | 1520.0 | |
| All* | Total formula weight | 24781.3 |
