4NWL
Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-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, B (A, B) | HCV NS3 1a Protease | polymer | 219 | 23261.3 | 2 | UniProt (A8DG50) Pfam (PF02907) | Hepatitis C virus | |
| 2 | C, E (A, B) | N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide | non-polymer | 748.3 | 2 | Chemie (2R9) | |||
| 3 | D, F (A, B) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 4 | G, H (A, B) | water | water | 18.0 | 112 | Chemie (HOH) |
Sequence modifications
A, B: -10 - 0 (UniProt: A8DG50)
A, B: 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 | 2 |
| Total formula weight | 46522.6 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 1627.4 | |
| All* | Total formula weight | 48150.0 |
