4TYD
Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease
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, D, E... | NS3 protease | polymer | 203 | 21461.8 | 12 | UniProt (Q0ZNA6) Pfam (PF02907) In PDB | Hepatitis C virus (isolate 1) | |
2 | F, G, H, A, J... | ZINC ION | non-polymer | 65.4 | 12 | Chemie (ZN) | |||
3 | F, G, H, A, J... | (4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide | non-polymer | 750.9 | 12 | Chemie (3EO) | |||
4 | E, F, H, A, B... | CHLORIDE ION | non-polymer | 35.5 | 11 | Chemie (CL) | |||
5 | water | water | 18.0 | 1 | Chemie (HOH) |
Sequence modifications
A, B, C, D, E, F, G, H, J, K, L, M: 1 - 180 (UniProt: Q0ZNA6)
PDB | External Database | Details |
---|---|---|
Met 0 | - | initiating methionine |
Arg 26 | Lys 26 | variant |
Ala 181 | - | expression tag |
Ser 182 | - | expression tag |
Lys 216 | - | expression tag |
Lys 217 | - | expression tag |
Lys 218 | - | expression tag |
Lys 219 | - | expression tag |
Lys 220 | - | expression tag |
Gly 221 | - | expression tag |
Ser 222 | - | expression tag |
Val 223 | - | expression tag |
Val 224 | - | expression tag |
Ile 225 | - | expression tag |
Val 226 | - | expression tag |
Gly 227 | - | expression tag |
Arg 228 | - | expression tag |
Ile 229 | - | expression tag |
Ile 230 | - | expression tag |
Leu 231 | - | expression tag |
Ser 232 | - | expression tag |
Gly 233 | - | expression tag |
Arg 234 | - | expression tag |
Lys 235 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 12 |
Total formula weight | 257541.9 | |
Non-Polymers* | Number of molecules | 35 |
Total formula weight | 10186.0 | |
All* | Total formula weight | 267728.0 |