Structure of PDB 4pg3 Chain B Binding Site BS02 |
| >4pg3 Chain B (length=486) Species: 36329 (Plasmodium falciparum 3D7)
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PRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDLGNGEHLE
DTILNITGRIMRVSASGQKLRFFDLVGDGEKIQVLANYSFHNHEKGNFAE
CYDKIRRGDIVGIVGFPGKSKKGELSIFPKETILLSACLHMLPMKYGLKD
TEIRYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPMMN
LIAGGANARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGKVF
RNEGIDNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYKIS
YNKDGPENQPIEIDFTPPYPKVSIVEEIEKVTNTILEQPFDSNETIEKMI
NIIKEHKIELPNPPTAAKLLDQLASHFIENKYNDKPFFIVEHPQIMSPLA
KYHRTKPGLTERLEMFICGKEVLNAYTELNDPFKQKECFLDSAFCTSLEY
GLPPTGGLGLGIDRITMFLTNKNSIKDVILFPTMRP |
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| Ligand ID | KRS |
| InChI | InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13+/m0/s1 |
| InChIKey | WOMKDMUZNBFXKG-ZWKOPEQDSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.9.2 | CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O | | ACDLabs 12.01 | O=C3OC(CC1OC(CCC1)C)Cc2cc(O)cc(O)c23 | | OpenEye OEToolkits 1.9.2 | C[C@H]1CCC[C@@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O | | CACTVS 3.385 | C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 | | CACTVS 3.385 | C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1 |
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| Formula | C16 H20 O5 |
| Name | cladosporin;
(3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| ChEMBL | CHEMBL448685 |
| DrugBank | |
| ZINC |
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| PDB chain | 4pg3 Chain B Residue 602
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