Structure of PDB 5uy8 Chain A Binding Site BS03 |
| >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 | AMZ |
| InChI | InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 |
| InChIKey | NOTGFIUVDGNKRI-UUOKFMHZSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N | | CACTVS 3.341 | NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1N | | ACDLabs 10.04 | O=C(c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O)N | | OpenEye OEToolkits 1.5.0 | c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N | | CACTVS 3.341 | NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1N |
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| Formula | C9 H15 N4 O8 P |
| Name | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE;
AICAR |
| ChEMBL | CHEMBL483849 |
| DrugBank | DB01700 |
| ZINC | ZINC000004096500
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| PDB chain | 5uy8 Chain A Residue 603
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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) | S10 V11 S12 S34 G36 T37 R64 K66 T67 L68 N102 Y104 D125 G127 G128 |
Binding residue
(residue number reindexed from 1) | S7 V8 S9 S31 G33 T34 R61 K63 T64 L65 N99 Y101 D122 G124 G125 |
| Annotation score | 3  |
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| Enzyme Commision number |
2.1.2.3: phosphoribosylaminoimidazolecarboxamide formyltransferase.
3.5.4.10: IMP cyclohydrolase. |
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