5ESB
Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease 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 (A) | NS3 protease | polymer | 193 | 20416.1 | 1 | UniProt (C1KIK8) UniProt (by SIFTS) (A0A0B4WYC6) | Hepatitis C virus | |
| 2 | B (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 3 | C, D (A) | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 4 | E (A) | (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 | 1 | Chemie (SU3) PubChem (24765256) PubChem (57389025) PubChem (67988024) PubChem (68213920) PubChem (176519918) PubChem (70853012) PubChem (89856365) PubChem (52948869) PubChem (101859897) PubChem (56841888) PubChem (138114729) PubChem (59856471) PubChem (69924894) PubChem (78097275) PubChem (89516773) PubChem (118428935) PubChem (129606869) | |||
| 5 | F (A) | water | water | 18.0 | 70 | Chemie (HOH) |
Sequence modifications
A: 1004 - 1179 (UniProt: C1KIK8)
| PDB | External Database | Details |
|---|---|---|
| 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 | conflict |
| Glu 1014 | Leu 14 | conflict |
| Gln 1017 | Ile 17 | conflict |
| Glu 1018 | Ile 18 | conflict |
| Gln 1021 | Leu 21 | conflict |
| Thr 1040 | Ala 40 | conflict |
| Ser 1047 | Cys 47 | conflict |
| Leu 1052 | Cys 52 | conflict |
| Thr 1072 | Ile 72 | conflict |
| Gln 1086 | Pro 86 | conflict |
| Thr 1123 | Arg 123 | engineered mutation |
| Leu 1132 | Ile 132 | engineered mutation |
| Ser 1159 | Cys 159 | conflict |
| Gln 1168 | Asp 168 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 20416.1 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 1015.5 | |
| All* | Total formula weight | 21431.5 |
