3SUE
Crystal structure of NS3/4A protease variant R155K 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 | 21475.3 | 4 | UniProt (A8DG50) | Hepatitis C virus | |
| 2 | E, G, I, K (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) PubChem (44603531) PubChem (59178014) PubChem (56961296) PubChem (59178022) PubChem (68259027) PubChem (71595330) PubChem (72535808) PubChem (89420064) PubChem (90226084) PubChem (90369899) PubChem (123134733) PubChem (123867413) PubChem (124521450) PubChem (129606836) PubChem (134693164) PubChem (126486928) PubChem (130324377) PubChem (130337045) PubChem (155277532) PubChem (134948397) PubChem (137321143) PubChem (137704854) PubChem (138107579) PubChem (138107797) PubChem (140753209) PubChem (148733781) PubChem (148733782) PubChem (169544430) PubChem (173665697) PubChem (144871857) PubChem (170996993) | |||
| 3 | F, H, J, L (A, B, C, D) | ZINC ION | non-polymer | 65.4 | 4 | Chemie (ZN) | |||
| 4 | M, N, O, P (A, B, C, D) | water | water | 18.0 | 151 | 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 |
| Lys 1155 | Arg 1181 | engineered mutation |
| Ser 1159 | Cys 1185 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 85901.3 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 3329.2 | |
| All* | Total formula weight | 89230.5 |
