3SU1
Crystal structure of NS3/4A protease variant D168A in complex with danoprevir
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | Genome polyprotein | polymer | 203 | 21443.3 | 1 | UniProt (A8DG50) Pfam (PF02907) In PDB | Hepatitis C virus subtype 1a | |
| 2 | A | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate | non-polymer | 729.8 | 1 | Chemie (TSV) | |||
| 3 | A | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) | |||
| 4 | A | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 5 | water | water | 18.0 | 184 | Chemie (HOH) |
Sequence modifications
A: 990 - 1000 (UniProt: A8DG50)
A: 1001 - 1182 (UniProt: A8DG50)
| PDB | External Database | Details |
|---|---|---|
| Gly 980 | - | expression tag |
| Ser 981 | - | expression tag |
| His 982 | - | expression tag |
| Met 983 | - | expression tag |
| Ala 984 | - | expression tag |
| Ser 985 | - | expression tag |
| Met 986 | - | engineered mutation |
| Lys 987 | - | engineered mutation |
| Lys 988 | - | engineered mutation |
| Lys 989 | - | engineered mutation |
| Ser 991 | Cys 1679 | SEE REMARK 999 |
| Ile 998 | Val 1686 | SEE REMARK 999 |
| Asn 999 | Ile 1687 | SEE REMARK 999 |
| PDB | External Database | Details |
|---|---|---|
| Ser 1001 | Ala 1027 | engineered mutation |
| Gly 1002 | Pro 1028 | engineered mutation |
| Asp 1003 | Ile 1029 | engineered mutation |
| Glu 1013 | Leu 1039 | engineered mutation |
| Glu 1014 | Leu 1040 | engineered mutation |
| Gln 1017 | Ile 1043 | engineered mutation |
| Glu 1018 | Ile 1044 | engineered mutation |
| Gln 1021 | Leu 1047 | engineered mutation |
| Thr 1040 | Ala 1066 | engineered mutation |
| Ser 1047 | Cys 1073 | engineered mutation |
| Leu 1052 | Cys 1078 | engineered mutation |
| Thr 1072 | Ile 1098 | engineered mutation |
| Gln 1086 | Pro 1112 | engineered mutation |
| Ala 1139 | Ser 1165 | engineered mutation |
| Ser 1159 | Cys 1185 | engineered mutation |
| Ala 1168 | Asp 1194 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 21443.3 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 1179.5 | |
| All* | Total formula weight | 22622.8 |
