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 | Adenosine-5-diphosphoribose | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N | ||||
| InChI | 1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 | ||||
| InChIKey | SRNWOUGRCWSEMX-ZQSHOCFMSA-N | ||||
| PubChem Compound ID | 447048 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5A7R Human poly(ADP-ribose) glycohydrolase in complex with synthetic dimeric ADP-ribose | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [1] |
| PDB Sequence |
DKKWLGTPIE
459 EMRRMPRCGI469 RLPLLRPSAN479 HTVTIRVDLL489 RAGEVPKPFP499 THYKDLWDNK 509 HVKMPCSEQN519 LYPVAGSRWE537 LIQTALLNKF547 TRPQNLKDAI557 LKYNVAYSKK 567 WDFTALIDFW577 DKVLEEAEAQ587 HLYQSILPDM597 VKIALCLPNI607 CTQPIPLLAA 617 AMNHSITMSQ627 EQIASLLANA637 FFCTFPRRNA647 KMKSEYSSYP657 DINFNRLFEG 667 RSSRKPEKLK677 TLFCYFRRVT687 AAAPTGLVTF697 TRQSLEDFPE707 WERCEKPLTR 717 LHVTYEGTIE727 ENGQGMLQVD737 FANRFVGGGV747 TSAGLVQENI757 RFLINPELII 767 SRLFTEVLDH777 NECLIITGTE787 QYSEYTGYAE797 TYRWSRSHED807 GSERDDWQRR 817 CTEIVAIDAL827 HFRRYLDQFV837 PEKMRRELNK847 AYCGFLRPGV857 SSENLSAVAT 867 GNWGCGAFGG877 DARLKALIQI887 LAAAAAERDV897 VYFTFGDSEL907 MRDIYSMHIF 917 LTERKLTVGD927 VYKLLLRYYN937 EECRNCSTPG947 PDIKLYPFIY957 HAVESC |
|||||
|
|
ARG663
2.888
THR725
3.716
ILE726
3.307
GLU727
2.862
PHE738
3.365
ALA739
3.901
ASN740
3.062
GLY744
4.071
GLY745
3.471
GLY746
3.776
SER749
2.533
ALA750
2.912
GLY751
3.217
LEU752
2.974
VAL753
3.239
GLN754
2.862
GLU755
2.819
|
|||||
| PDB ID: 4B1H Structure of human PARG catalytic domain in complex with ADP-ribose | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
KKWLGTPIEE
460 MRRMPRGIRL471 PLLRPSANHT481 VTIRVDLLRA491 GEVPKPFPTH501 YKDLWDNKHV 511 KMPCSEQNLY521 PVRTAGSRWE537 LIQTALLNKF547 TRPQNLKDAI557 LKYNVAYSKK 567 WDFTALIDFW577 DKVLEEAEAQ587 HLYQSILPDM597 VKIALCLPNI607 CTQPIPLLAA 617 AMNHSITMSQ627 EQIASLLANA637 FFCTFPRRNA647 KMKSEYSSYP657 DINFNRLFEG 667 RSSRKPEKLK677 TLFCYFRRVT687 AAAPTGLVTF697 TRQSLEDFPE707 WERCEKPLTR 717 LHVTYEGTIE727 ENGQGMLQVD737 FANRFVGGGV747 TSAGLVQEEI757 RFLINPELII 767 SRLFTEVLDH777 NECLIITGTE787 QYSEYTGYAE797 TYRWSRSHED807 GSERDDWQRR 817 CTEIVAIDAL827 HFRRYLDQFV837 PEKMRRELNK847 AYCGFLRPGV857 SSENLSAVAT 867 GNWGCGAFGG877 DARLKALIQI887 LAAAAAERDV897 VYFTFGDSEL907 MRDIYSMHIF 917 LTERKLTVGD927 VYKLLLRYYN937 EECRNCSTPG947 PDIKLYPFIY957 HAVESC |
|||||
|
|
PRO476
3.628
VAL482
3.354
ILE484
2.744
ARG485
3.545
VAL486
3.175
ASP487
3.486
PHE498
3.010
THR725
3.893
ILE726
3.426
GLU727
2.971
PHE738
3.375
ALA739
3.887
ASN740
2.965
GLY744
4.495
GLY745
3.180
GLY746
4.553
VAL753
3.273
GLN754
2.817
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Synthesis of dimeric ADP-ribose and its structure with human poly(ADP-ribose) glycohydrolase. J Am Chem Soc. 2015 Mar 18;137(10):3558-64. | ||||
| REF 2 | Structures of the human poly (ADP-ribose) glycohydrolase catalytic domain confirm catalytic mechanism and explain inhibition by ADP-HPD derivatives. PLoS One. 2012;7(12):e50889. | ||||
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