3SUF
Crystal structure of NS3/4A protease variant D168A in complex with MK-5172
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 (A, B, C, D) | NS3 protease, NS4A protein | polymer | 203 | 21475.4 | 4 | UniProt (A8DG50) Pfam (PF02907) | Hepatitis C virus | |
| 2 | E, G, J, L (A, B, C, D) | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide | non-polymer | 766.9 | 4 | Chemie (SUE) | |||
| 3 | F, I, K, M (A, B, C, D) | ZINC ION | non-polymer | 65.4 | 4 | Chemie (ZN) | |||
| 4 | H (B) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 5 | N, O, P, Q (A, B, C, D) | water | water | 18.0 | 141 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 986 - 1000 (UniProt: A8DG50)
A, B, C, D: 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 | Cys 1674 | engineered mutation |
| Lys 987 | Leu 1675 | engineered mutation |
| Lys 988 | Ser 1676 | engineered mutation |
| Lys 989 | Thr 1677 | 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 1168 | Asp 1194 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 85901.5 | |
| Non-Polymers* | Number of molecules | 9 |
| Total formula weight | 3425.3 | |
| All* | Total formula weight | 89326.9 |
