3M5L
Crystal structure of HCV NS3/4A protease in complex with ITMN-191
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A | NS3/4A | polymer | 203 | 21487.3 | 1 | UniProt (A8DG50) Pfam (PF02907) In PDB | Hepatitis C virus subtype 1a (HCV) | |
2 | A | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate | non-polymer | 729.8 | 1 | Chemie (TSV) | |||
3 | A | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
4 | A | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
5 | water | water | 18.0 | 206 | Chemie (HOH) |
Sequence modifications
A: 990 - 1000 (UniProt: A8DG50)
A: 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 | - | engineered mutation |
Lys 987 | - | engineered mutation |
Lys 988 | - | engineered mutation |
Lys 989 | - | 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 |
Ala 1139 | Ser 1165 | engineered mutation |
Ser 1159 | Cys 1185 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 1 |
Total formula weight | 21487.3 | |
Non-Polymers* | Number of molecules | 3 |
Total formula weight | 891.3 | |
All* | Total formula weight | 22378.6 |