Structure of PDB 8k9s Chain A Binding Site BS02 |
| >8k9s Chain A (length=489) Species: 5835 (Plasmodium falciparum CAMP/Malaysia)
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VDPRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDLGNGEH
LEDTILNITGRIMRVSASGQKLRFFDLVGDGEKIQVLANYSFHNHEKGNF
AECYDKIRRGDIVGIVGFPGKSKKGELSIFPKETILLSACLHMLPMKYGL
KDTEIRYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPM
MNLIAGGANARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGK
VFRNEGIDNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYK
ISYNKDGPENQPIEIDFTPPYPKVSIVEEIEKVTNTILEQPFDSNETIEK
MINIIKEHKIELPNPPTAAKLLDQLASHFIENKYNDKPFFIVEHPQIMSP
LAKYHRTKPGLTERLEMFICGKEVLNAYTELNDPFKQKECFLDSAFCTSL
EYGLPPTGGLGLGIDRITMFLTNKNSIKDVILFPTMRPA |
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| Ligand ID | JRU |
| InChI | InChI=1S/C21H23N5O5S/c1-13(2)32(28,29)18-8-6-5-7-15(18)24-20-22-12-23-21(26-20)25-16-11-14(19(27)31-4)9-10-17(16)30-3/h5-13H,1-4H3,(H2,22,23,24,25,26) |
| InChIKey | WOTRNTLJTKFKBA-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)C(=O)OC | | CACTVS 3.385 | COC(=O)c1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1 |
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| Formula | C21 H23 N5 O5 S |
| Name | methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate;
ortho-cresol,2-methylphenol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8k9s Chain A Residue 602
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