3SU4
Crystal structure of NS3/4A protease variant R155K in complex with vaniprevir
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | NS3 protease,NS4A protein | polymer | 203 | 21459.3 | 2 | UniProt (A8DG50) UniProt (B4YYL7) UniProt (by SIFTS) (P26664) | Hepatitis C virus subtype 1a | |
| 2 | C, G (A, B) | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide | non-polymer | 757.9 | 2 | Chemie (SU3) PubChem (24765256) PubChem (52948869) PubChem (56841888) PubChem (59856471) PubChem (57389025) PubChem (69924894) PubChem (67988024) PubChem (68213920) PubChem (176519918) PubChem (78097275) PubChem (89516773) PubChem (70853012) PubChem (89856365) PubChem (101859897) PubChem (118428935) PubChem (138114729) PubChem (129606869) | |||
| 3 | D, E (A) | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 4 | F, H (A, B) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 5 | I, J (A, B) | water | water | 18.0 | 131 | Chemie (HOH) |
Sequence modifications
A, B: 986 - 999 (UniProt: A8DG50)
A, B: 1000 - 1182 (UniProt: B4YYL7)
| 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 30 | engineered mutation |
| Gly 1002 | Pro 31 | engineered mutation |
| Asp 1003 | Ile 32 | engineered mutation |
| Glu 1013 | Leu 42 | engineered mutation |
| Glu 1014 | Leu 43 | engineered mutation |
| Gln 1017 | Ile 46 | engineered mutation |
| Glu 1018 | Ile 47 | engineered mutation |
| Gln 1021 | Leu 50 | engineered mutation |
| Ser 1047 | Cys 76 | engineered mutation |
| Leu 1052 | Cys 81 | engineered mutation |
| Thr 1072 | Ile 101 | engineered mutation |
| Gln 1086 | Pro 115 | engineered mutation |
| Ser 1091 | Ala 120 | engineered mutation |
| Ala 1139 | Ser 168 | engineered mutation |
| Ser 1159 | Cys 188 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 42918.6 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 1838.8 | |
| All* | Total formula weight | 44757.4 |
