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 | (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one | Ligand Info | |||
| Canonical SMILES | CN1C2=C(C(=S)N(C1=O)C)NC(N2)SCCN3CCOCC3 | ||||
| InChI | 1S/C13H21N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h12,14-15H,3-8H2,1-2H3/t12-/m0/s1 | ||||
| InChIKey | IDPRQIKRJXLJTP-LBPRGKRZSA-N | ||||
| PubChem Compound ID | 145946077 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6OA3 Structure of human PARG complexed with JA2131 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 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: 6OAK Structure of human PARG complexed with JA2131 | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
KKWLGTPIEE
460 MRRMPRCGIR470 LPLLRPSANH480 TVTIRVDLLR490 AGEVPKPFPT500 HYKDLWDNKH 510 VKMPCSEQNL520 YAGSRWELIQ540 TALLNKFTRP550 QNLKDAILKY560 NVAYSKKWDF 570 TALIDFWDKV580 LEEAEAQHLY590 QSILPDMVKI600 ALLPNICTQP611 IPLLKQKMNH 621 SITMSQEQIA631 SLLANAFFCT641 FPRRNAKMKS651 EYSSYPDINF661 NRLFEGRSSR 671 KPEKLKTLFC681 YFRRVTEKKP691 TGLVTFTRQS701 LEDFPEWERC711 EKPLTRLHVT 721 YEGTIEENGQ731 GMLQVDFANR741 FVGGGVTSAG751 LVQEEIRFLI761 NPELIISRLF 771 TEVLDHNECL781 IITGTEQYSE791 YTGYAETYRW801 SRSHEDGSER811 DDWQRRCTEI 821 VAIDALHFRR831 YLDQFVPEKM841 RRELNKAYCG851 FLRPGVSSEN861 LSAVATGNWG 871 CGAFGGDARL881 KALIQILAAA891 AAERDVVYFT901 FGDSELMRDI911 YSMHIFLTER 921 KLTVGDVYKL931 LLRYYNEECR941 NCGPDIKLYP954 FIYHAVE
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GLY724
4.911
THR725
2.130
ILE726
2.114
GLU727
2.701
PHE738
2.845
VAL753
2.390
GLN754
3.074
ILE757
3.700
TYR792
2.697
TYR795
3.084
ALA796
4.702
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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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