6C2M
Crystal structure of HCV NS3/4A protease variant Y56H 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 | polymer | 197 | 20854.6 | 4 | UniProt (C1KIK8) | Hepatitis C virus | |
| 2 | E, G, J, L (A, B, C, D) | ZINC ION | non-polymer | 65.4 | 4 | Chemie (ZN) | |||
| 3 | F, H, K, M (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 (155277532) PubChem (126486928) PubChem (169544430) PubChem (173665697) PubChem (130324377) PubChem (130337045) PubChem (134948397) PubChem (137321143) PubChem (137704854) PubChem (138107579) PubChem (138107797) PubChem (140753209) PubChem (148733781) PubChem (148733782) PubChem (144871857) PubChem (170996993) | |||
| 4 | I (C) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 5 | N, O, P, Q (A, B, C, D) | water | water | 18.0 | 209 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 1004 - 1179 (UniProt: C1KIK8)
| PDB | External Database | Details |
|---|---|---|
| Met 983 | - | expression tag |
| Ala 984 | - | expression tag |
| Ser 985 | - | expression tag |
| Met 986 | - | expression tag |
| Lys 987 | - | expression tag |
| Lys 988 | - | expression tag |
| Lys 989 | - | expression tag |
| Gly 990 | - | expression tag |
| Ser 991 | - | expression tag |
| Val 992 | - | expression tag |
| Val 993 | - | expression tag |
| Ile 994 | - | expression tag |
| Val 995 | - | expression tag |
| Gly 996 | - | expression tag |
| Arg 997 | - | expression tag |
| Ile 998 | - | expression tag |
| Asn 999 | - | expression tag |
| Leu 1000 | - | expression tag |
| Ser 1001 | - | expression tag |
| Gly 1002 | - | expression tag |
| Asp 1003 | - | expression tag |
| Glu 1013 | Leu 13 | engineered mutation |
| Glu 1014 | Leu 14 | engineered mutation |
| Gln 1017 | Ile 17 | engineered mutation |
| Glu 1018 | Ile 18 | engineered mutation |
| Gln 1021 | Leu 21 | engineered mutation |
| Thr 1040 | Ala 40 | engineered mutation |
| Ser 1047 | Cys 47 | engineered mutation |
| Leu 1052 | Cys 52 | engineered mutation |
| His 1056 | Tyr 56 | engineered mutation |
| Thr 1072 | Ile 72 | engineered mutation |
| Gln 1086 | Pro 86 | engineered mutation |
| Ser 1159 | Cys 159 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 83418.5 | |
| Non-Polymers* | Number of molecules | 9 |
| Total formula weight | 3425.3 | |
| All* | Total formula weight | 86843.9 |
