2XCF
Crystal structure of HCV NS3 protease with a boronate inhibitor
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B | NS3 PROTEASE | polymer | 198 | 20998.9 | 2 | UniProt (C1KHN2) Pfam (PF02907) In PDB | HEPATITIS C VIRUS | |
2 | C, D | NS4A | polymer | 23 | 2394.0 | 2 | UniProt (C9WU77) Pfam (PF01006) In PDB | HEPATITIS C VIRUS | |
3 | A, B | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
4 | A, C | MAGNESIUM ION | non-polymer | 24.3 | 2 | Chemie (MG) | |||
5 | A | CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE | non-polymer | 639.5 | 1 | Chemie (BBQ) | |||
6 | water | water | 18.0 | 115 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 180 (UniProt: C1KHN2)
C, D: 21 - 39 (UniProt: C9WU77)
PDB | External Database | Details |
---|---|---|
Ala -9 | - | expression tag |
Ser -8 | - | expression tag |
Met -7 | - | expression tag |
Thr -6 | - | expression tag |
Gly -5 | - | expression tag |
Gly -4 | - | expression tag |
Gln -3 | - | expression tag |
Gln -2 | - | expression tag |
Met -1 | - | expression tag |
Gly 0 | - | expression tag |
Gly 181 | - | expression tag |
Ser 182 | - | expression tag |
His 183 | - | expression tag |
His 184 | - | expression tag |
His 185 | - | expression tag |
His 186 | - | expression tag |
His 187 | - | expression tag |
His 188 | - | expression tag |
Thr 40 | Ala 40 | conflict |
Ala 139 | Ser 139 | engineered mutation |
Leu 153 | Ile 153 | conflict |
PDB | External Database | Details |
---|---|---|
Lys 19 | - | expression tag |
Lys 20 | - | expression tag |
Lys 40 | - | expression tag |
Lys 41 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 4 |
Total formula weight | 46786.0 | |
Non-Polymers* | Number of molecules | 5 |
Total formula weight | 819.0 | |
All* | Total formula weight | 47604.9 |