Structure of PDB 6ka6 Chain B Binding Site BS01 |
| >6ka6 Chain B (length=504) Species: 5843 (Plasmodium falciparum NF54)
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DPRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDLGNGEHL
EDTILNITGRIMRVSASGQKLRFFDLVGDGEKIQVLANYSFHNHEKGNFA
ECYDKIRRGDIVGIVGFPGKSKKGELSIFPKETILLSACLHMLPMKYGLK
DTEIRYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPMM
NLIAGGANARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGKV
FRNEGIDNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYKI
SYNKDGPENQPIEIDFTPPYPKVSIVEEIEKVTNTILEQPFDSNETIEKM
INIIKEHKIELPNPPTAAKLLDQLASHFIENKYNDKPFFIVEHPQIMSPL
AKYHRTKPGLTERLEMFICGKEVLNAYTELNDPFKQKECFKLQQKDREKG
DTEAAQLDSAFCTSLEYGLPPTGGLGLGIDRITMFLTNKNSIKDVILFPT
MRPA |
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| Ligand ID | D4O |
| InChI | InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1 |
| InChIKey | ZGIJWPKFHHUCIH-MJVIPROJSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2 | | OpenEye OEToolkits 2.0.7 | C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O | | CACTVS 3.385 | C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2 | | OpenEye OEToolkits 2.0.7 | CC1CCCC(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O |
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| Formula | C17 H22 O4 |
| Name | (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6ka6 Chain B Residue 601
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