Structure of PDB 4nru Chain A Binding Site BS01 |
| >4nru Chain A (length=477) Species: 223997 (Murine norovirus 1)
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PRPSGTYAGLPIADYGDAPPLSTKTMFWRTSPEKLPPGAWEPAYLGSKDE
RVDGPSLQQVMRDQLKPYSEPRGLLPPQEILDAVCDAIENRLENTLEPQK
PWTFKKACESLDKNTSSGYPYHKQKSKDWTGSAFIGDLGDQATHANNMYE
MGKSMRPIYTAALKDELVKPDKIYGKIKKRLLWGSDLGTMIRAARAFGPF
CDALKETCIFNPIRVGMSMNEDGPFIFARHANFRYHMDADYTRWDSTQQR
AILKRAGDIMVRLSPEPDLARVVMDDLLAPSLLDVGDYKIVVEEGLPSGC
PCTTQLNSLAHWILTLCAMVEVTRVDPDIVMQESEFSFYGDDEVVSTNLE
LDMVKYTMALRRYGLLPTRADKEEGPLERRQTLQGISFLRRAIVGDQFGW
YGRLDRASIDRQLLWTKGPNHQNPFETLPGHRPSQLMALLGEAAMHGEKY
YRTVASRVSKEAVVPRHRSVLRWVRFG |
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| Ligand ID | 2NG |
| InChI | InChI=1S/C25H19N3O10S2/c1-14-8-9-16(13-20(14)27-24(29)15-4-2-5-17(12-15)28(31)32)25(30)26-19-10-11-21(39(33,34)35)18-6-3-7-22(23(18)19)40(36,37)38/h2-13H,1H3,(H,26,30)(H,27,29)(H,33,34,35)(H,36,37,38) |
| InChIKey | HRJXRQKWGJTVEE-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | [O-][N+](=O)c1cccc(c1)C(=O)Nc2c(ccc(c2)C(=O)Nc3ccc(c4cccc(c34)S(=O)(=O)O)S(=O)(=O)O)C | | OpenEye OEToolkits 1.7.6 | Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)O)S(=O)(=O)O | | CACTVS 3.385 | Cc1ccc(cc1NC(=O)c2cccc(c2)[N+]([O-])=O)C(=O)Nc3ccc(c4cccc(c34)[S](O)(=O)=O)[S](O)(=O)=O |
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| Formula | C25 H19 N3 O10 S2 |
| Name | 4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000212413915
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| PDB chain | 4nru Chain A Residue 1101
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| Enzyme Commision number |
2.7.7.48: RNA-directed RNA polymerase.
3.4.22.66: calicivirin.
3.6.1.15: nucleoside-triphosphate phosphatase. |
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