6PJ0
Crystal structure of HCV NS3/4A D168A protease in complex with P4-5 (NR01-97)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | NS3/4 Aprotease | polymer | 220 | 23348.4 | 1 | UniProt (A0A0B4WYC6) Pfam (PF02907) | Hepacivirus C | |
| 2 | B (A) | 1-ethylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]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-6-yl]carbamate | non-polymer | 795.0 | 1 | Chemie (OMV) | |||
| 3 | C (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 4 | D, E, F (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 3 | Chemie (EDO) | |||
| 5 | G (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 6 | H (A) | water | water | 18.0 | 102 | Chemie (HOH) |
Sequence modifications
A: 1004 - 1180 (UniProt: A0A0B4WYC6)
| PDB | External Database | Details |
|---|---|---|
| Met 963 | - | initiating methionine |
| Gly 964 | - | expression tag |
| Ser 965 | - | expression tag |
| Ser 966 | - | expression tag |
| His 967 | - | expression tag |
| His 968 | - | expression tag |
| His 969 | - | expression tag |
| His 970 | - | expression tag |
| His 971 | - | expression tag |
| His 972 | - | expression tag |
| Ser 973 | - | expression tag |
| Ser 974 | - | expression tag |
| Gly 975 | - | expression tag |
| Leu 976 | - | expression tag |
| Val 977 | - | expression tag |
| Pro 978 | - | expression tag |
| Arg 979 | - | expression tag |
| 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 | - | 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 | conflict |
| Glu 1014 | Leu 14 | conflict |
| Gln 1017 | Ile 17 | conflict |
| Glu 1018 | Ile 18 | conflict |
| Gln 1021 | Leu 21 | conflict |
| Ser 1047 | Cys 47 | conflict |
| Leu 1052 | Cys 52 | conflict |
| Thr 1072 | Ile 72 | conflict |
| Gln 1086 | Pro 86 | conflict |
| Ser 1159 | Cys 159 | conflict |
| Ala 1168 | Asp 168 | engineered mutation |
| Ser 1181 | - | expression tag |
| Pro 1182 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 23348.4 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 1142.6 | |
| All* | Total formula weight | 24491.1 |
