Structure of PDB 5uy8 Chain A Binding Site BS01 |
| >5uy8 Chain A (length=589) Species: 9606 (Homo sapiens)
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GQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSE
LTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNL
YPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVV
VSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQ
MPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKEL
KEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAY
ARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTI
LSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNV
VTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIH
CTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDE
DLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKR
SGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH |
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| Ligand ID | 8UM |
| InChI | InChI=1S/C21H20FN3O4S2/c1-3-21(2)10-13(11-24-20(21)27)17-4-5-18(30-17)31(28,29)25-16-9-14-12(8-15(16)22)6-7-23-19(14)26/h4-9,11,25H,3,10H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1 |
| InChIKey | SNANFQWFSNYTEC-NRFANRHFSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CC[C]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F | | OpenEye OEToolkits 2.0.6 | CCC1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C | | OpenEye OEToolkits 2.0.6 | CC[C@]1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C | | CACTVS 3.385 | CC[C@@]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F | | ACDLabs 12.01 | c3(NS(c2ccc(C1=CNC(=O)C(C1)(C)CC)s2)(=O)=O)cc4c(cc3F)C=CNC4=O |
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| Formula | C21 H20 F N3 O4 S2 |
| Name | 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5uy8 Chain A Residue 601
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| PDB | 5uy8 Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model. |
| Resolution | 2.39 Å |
Binding residue
(original residue number in PDB) | K266 M312 S313 F315 D339 K358 N489 |
Binding residue
(residue number reindexed from 1) | K263 M309 S310 F312 D336 K355 N486 |
| Annotation score | 1  |
| Binding affinity | MOAD: ic50<5nM
PDBbind-CN: -logKd/Ki=8.30,IC50<5nM
BindingDB: EC50=4.0nM,IC50=<5.0nM |
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| Enzyme Commision number |
2.1.2.3: phosphoribosylaminoimidazolecarboxamide formyltransferase.
3.5.4.10: IMP cyclohydrolase. |
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