Structure of PDB 6hml Chain A Binding Site BS01

Receptor Information
>6hml Chain A (length=501) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDKKWLGTPIEEMRRIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPTHYK
DLWDNKHVKMPCSEQNLYPVTAGSRWELIQTALLNKFTRPQNLKDAILKY
NVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQ
PIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYPDIN
FNRLFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWER
CEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFL
INPELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSE
RDDWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSE
NLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRD
IYSMHIFLTERKLTVGDVYKLLLRYYNEECRNCSTPDIKLYPFIYHAVES
C
Ligand information
Ligand ID73L
InChIInChI=1S/C23H28N6O4S2/c1-14-20(34-15(2)25-14)13-28-19-6-5-17(35(32,33)26-23(3)7-8-23)9-18(19)21(30)29(22(28)31)12-16-10-24-27(4)11-16/h5-6,9-11,26,32-33H,7-8,12-13H2,1-4H3
InChIKeyIXVFSHGQJPQPKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1
OpenEye OEToolkits 2.0.5Cc1c(sc(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnn(c4)C)S(NC5(CC5)C)(O)O
FormulaC23 H28 N6 O4 S2
Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain6hml Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hml Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		T725 I726 E727 Q754 R758 Y792 Y795 N869 F902
Binding residue
(residue number reindexed from 1)		T265 I266 E267 Q294 R298 Y332 Y335 N409 F442
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.143: poly(ADP-ribose) glycohydrolase.
Gene Ontology
Molecular Function
GO:0004649 poly(ADP-ribose) glycohydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006282 regulation of DNA repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6hml, PDBe:6hml, PDBj:6hml
PDBsum6hml
PubMed30403352
UniProtQ86W56|PARG_HUMAN Poly(ADP-ribose) glycohydrolase (Gene Name=PARG)

[Back to BioLiP]