Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T66935 | Target Info | |||
| Target Name | Poly [ADP-ribose] glycohydrolase (PARG) | ||||
| Synonyms | Poly(ADP-ribose) glycohydrolase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | PARG | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione | Ligand Info | |||
| Canonical SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCCN3CCOCC3 | ||||
| InChI | 1S/C13H19N5O3S/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)22-8-5-18-3-6-21-7-4-18/h3-8H2,1-2H3,(H,14,15) | ||||
| InChIKey | ZLIJABXMFRYUIA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 255740 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6OA1 Structure of human PARG complexed with JA2120 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
DKKWLGTPIE
459 EMRRMPRCGI469 RLPLLRPSAN479 HTVTIRVDLL489 RAGEVPKPFP499 THYKDLWDNK 509 HVKMPCSEQN519 LYPVTAGSRW536 ELIQTALLNK546 FTRPQNLKDA556 ILKYNVAYSK 566 KWDFTALIDF576 WDKVLEEAEA586 QHLYQSILPD596 MVKIALCLPN606 ICTQPIPLLA 616 AAMNHSITMS626 QEQIASLLAN636 AFFCTFPRRN646 SSYPDINFNR663 LFEGRSSRKP 673 EKLKTLFCYF683 RRVTAAAPTG693 LVTFTRQSLE703 DFPEWERCEK713 PLTRLHVTYE 723 GTIEENGQGM733 LQVDFANRFV743 GGGVTSAGLV753 QEEIRFLINP763 ELIISRLFTE 773 VLDHNECLII783 TGTEQYSEYT793 GYAETYRWSR803 SHEDGSERDD813 WQRRCTEIVA 823 IDALHFRRYL833 DQFVPEKMRR843 ELNKAYCGFL853 RPGVSSENLS863 AVATGNWGCG 873 AFGGDARLKA883 LIQILAAAAA893 ERDVVYFTFG903 DSELMRDIYS913 MHIFLTERKL 923 TVGDVYKLLL933 RYYNEECRNC943 STPGPDIKLY953 PFIYHAVESC963 |
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| PDB ID: 6OAL Structure of human PARG complexed with JA2120 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
DKKWLGTPIE
459 EMRRMPRCGI469 RLPLLRPSAN479 HTVTIRVDLL489 RAGEVPKPFP499 THYKDLWDNK 509 HVKMPCSEQN519 LYAGSRWELI539 QTALLNKFTR549 PQNLKDAILK559 YNVAYSKKWD 569 FTALIDFWDK579 VLEEAEAQHL589 YQSILPDMVK599 IALLPNICTQ610 PIPLLKQKMN 620 HSITMSQEQI630 ASLLANAFFC640 TFPRRNAKMK650 SEYSSYPDIN660 FNRLFEGRSS 670 RKPEKLKTLF680 CYFRRVTEKK690 PTGLVTFTRQ700 SLEDFPEWER710 CEKPLTRLHV 720 TYEGTIEENG730 QGMLQVDFAN740 RFVGGGVTSA750 GLVQEEIRFL760 INPELIISRL 770 FTEVLDHNEC780 LIITGTEQYS790 EYTGYAETYR800 WSRSHEDGSE810 RDDWQRRCTE 820 IVAIDALHFR830 RYLDQFVPEK840 MRRELNKAYC850 GFLRPGVSSE860 NLSAVATGNW 870 GCGAFGGDAR880 LKALIQILAA890 AAAERDVVYF900 TFGDSELMRD910 IYSMHIFLTE 920 RKLTVGDVYK930 LLLRYYNEEC940 RNCGPDIKLY953 PFIYHAVE
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GLY724
4.573
THR725
2.356
ILE726
2.044
GLU727
2.490
PHE738
2.666
VAL753
2.108
GLN754
2.830
ILE757
3.715
ARG758
4.998
TYR792
2.618
TYR795
3.349
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death. Nat Commun. 2019 Dec 11;10(1):5654. | ||||
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