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 | (2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]propanoic acid | Ligand Info | |||
| Canonical SMILES | C(C(C(CSSCC(C(=O)O)N)O)O)S | ||||
| InChI | 1S/C7H15NO4S3/c8-4(7(11)12)2-14-15-3-6(10)5(9)1-13/h4-6,9-10,13H,1-3,8H2,(H,11,12)/t4-,5+,6+/m0/s1 | ||||
| InChIKey | CWMXJTTVAJOZEM-KVQBGUIXSA-N | ||||
| PubChem Compound ID | 137348538 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6HMK POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00016690 | ||||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [1] |
| PDB Sequence |
DKKWLGTPIE
459 EMRRMPRCGI469 RLPLLRPSAN479 HTVTIRVDLL489 RAGEVPKPFP499 THYKDLWDNK 509 HVKMPCSEQN519 LYPVETAGSR535 WELIQTALLN545 KFTRPQNLKD555 AILKYNVAYS 565 KKWDFTALID575 FWDKVLEEAE585 AQHLYQSILP595 DMVKIALCLP605 NICTQPIPLL 615 AAAMNHSITM625 SQEQIASLLA635 NAFFCTFPRR645 NAKMKSEYSS655 YPDINFNRLF 665 EGRSSRKPEK675 LKTLFYFRRV686 TAAAPTGLVT696 FTRQSLEDFP706 EWERCEKPLT 716 RLHVTYEGTI726 EENGQGMLQV736 DFANRFVGGG746 VTSAGLVQEE756 IRFLINPELI 766 ISRLFTEVLD776 HNECLIITGT786 EQYSEYTGYA796 ETYRWSRSHE806 DGSERDDWQR 816 RCTEIVAIDA826 LHFRRYLDQF836 VPEKMRRELN846 KAYCGFLRPG856 VSSENLSAVA 866 TGNWGCGAFG876 GDARLKALIQ886 ILAAAAAERD896 VVYFTFGDSE906 LMRDIYSMHI 916 FLTERKLTVG926 DVYKLLLRYY936 NEECRNCSTP948 DIKLYPFIYH958 AVESC |
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| PDB ID: 5LHB POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017262 | ||||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [2] |
| PDB Sequence |
DKKWLGTPIE
459 EMRRMPRCGI469 RLPLLRPSAN479 HTVTIRVDLL489 RAGEVPKPFP499 THYKDLWDNK 509 HVKMPCSEQN519 LYPVEERTAG533 SRWELIQTAL543 LNKFTRPQNL553 KDAILKYNVA 563 YSKKWDFTAL573 IDFWDKVLEE583 AEAQHLYQSI593 LPDMVKIALC603 LPNICTQPIP 613 LLAAAMNHSI623 TMSQEQIASL633 LANAFFCTFP643 RRNAKMKSEY653 SSYPDINFNR 663 LFEGRSSRKP673 EKLKTLFYFR684 RVTAAAPTGL694 VTFTRQSLED704 FPEWERCEKP 714 LTRLHVTYEG724 TIEENGQGML734 QVDFANRFVG744 GGVTSAGLVQ754 EEIRFLINPE 764 LIISRLFTEV774 LDHNECLIIT784 GTEQYSEYTG794 YAETYRWSRS804 HEDGSERDDW 814 QRRCTEIVAI824 DALHFRRYLD834 QFVPEKMRRE844 LNKAYCGFLR854 PGVSSENLSA 864 VATGNWGCGA874 FGGDARLKAL884 IQILAAAAAE894 RDVVYFTFGD904 SELMRDIYSM 914 HIFLTERKLT924 VGDVYKLLLR934 YYNEECRNCS944 TPDIKLYPFI956 YHAVESC |
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| PDB ID: 6HML POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017299 | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [1] |
| PDB Sequence |
PDKKWLGTPI
458 EEMRRIRLPL473 LRPSANHTVT483 IRVDLLRAGE493 VPKPFPTHYK503 DLWDNKHVKM 513 PCSEQNLYPV523 TAGSRWELIQ540 TALLNKFTRP550 QNLKDAILKY560 NVAYSKKWDF 570 TALIDFWDKV580 LEEAEAQHLY590 QSILPDMVKI600 ALCLPNICTQ610 PIPLLAAAMN 620 HSITMSQEQI630 ASLLANAFFC640 TFPRRNAKMK650 SEYSSYPDIN660 FNRLFEGRSS 670 RKPEKLKTLF680 YFRRVTAAAP691 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 NCSTPDIKLY953 PFIYHAVESC963 |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides. J Med Chem. 2018 Dec 13;61(23):10767-10792. | ||||
| REF 2 | First-in-Class Chemical Probes against Poly(ADP-ribose) Glycohydrolase (PARG) Inhibit DNA Repair with Differential Pharmacology to Olaparib. ACS Chem Biol. 2016 Nov 18;11(11):3179-3190. | ||||
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