Structure of PDB 6jwx Chain A Binding Site BS01 |
| >6jwx Chain A (length=544) Species: 5833 (Plasmodium falciparum)
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IQELILSEENKTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSY
LYETVPEYIVVNYINELMQNLEESKYEENKELIDKCEEYETFLKNGKVDN
SILKEVNVENYLLECNNIIVKNDEIMKNNTSYFYNLTVVVKTFVNDPLSM
LVVIKYIEELMKRIIDIDILFFNDFTIFMKNIKLEKNMIYKILSKYIHLE
IINNMVDNIEFLSIPHVYTTHRYSILLCLNDMIPEYKHNVLNNTIRCLYN
KYVSRMKEQYNINIKENNKRIYVLKDRISYLKEKTNIVGILNVNYVEPKR
AVQRMFEMINEGASVIDIGGESKISERDLVVPVLQLFQKEWNDIKNKIVK
CDAKPIISIDTINYNVFKECVDNDLVDILNDISACTNNPEIIKLLKKKNK
FYSVVLMHKRGNPHTMDKLTNYDNLVYDIKNYLEQRLNFLVLNGIPRYRI
LFDIGLGFAKKHDQSIKLLQNIHVYDEYPLFIGYSRKRFIAHCMNDQLLY
QKNICGGLAIASYSYYKKVDLIRVHDVLETKSVLDVLTKIDQVK |
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| Ligand ID | CKL |
| InChI | InChI=1S/C19H21N9O5S/c1-32-14-16(23-9-24-18(14)33-2)28-34(30,31)12-5-3-10(4-6-12)21-7-11-8-22-15-13(25-11)17(29)27-19(20)26-15/h3-6,9,21H,7-8H2,1-2H3,(H,23,24,28)(H4,20,22,26,27,29) |
| InChIKey | YQBRQWRFWGQPMG-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC3)N=C(N)NC4=O)cc2)c1OC | | OpenEye OEToolkits 2.0.6 | COc1c(ncnc1OC)NS(=O)(=O)c2ccc(cc2)NCC3=NC4=C(NC3)N=C(NC4=O)N |
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| Formula | C19 H21 N9 O5 S |
| Name | 4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6jwx Chain A Residue 801
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| Enzyme Commision number |
2.5.1.15: dihydropteroate synthase.
2.7.6.3: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase. |
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