Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T06273 | Target Info | |||
| Target Name | Poly [ADP-ribose] polymerase 1 (PARP1) | ||||
| Synonyms | Protein poly-ADP-ribosyltransferase PARP1; Poly[ADP-ribose] synthetase-1; Poly[ADP-ribose] synthase 1; Poly(ADP-ribose)polymerase-1; PPOL; PARP-1; NAD(+)Poly [ADP-ribose] polymerase-1 ADP-ribosyltransferase-1; NAD(+) ADP-ribosyltransferase-1; NAD(+) ADP-ribosyltransferase 1; DNA ADP-ribosyltransferase PARP1; ARTD1; ADPRT 1; ADPRT; ADP-ribosyltransferase diphtheria toxin-like 1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | PARP1 | ||||
| Biochemical Class | Glycosyltransferases | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate | Ligand Info | |||
| Canonical SMILES | COC(=O)C1=CN=C(N=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)C4=NC5=C(C=CC=C5N4)C(=O)N | ||||
| InChI | 1S/C25H23N7O4/c1-36-24(35)17-13-27-25(28-14-17)32-11-9-31(10-12-32)23(34)16-7-5-15(6-8-16)22-29-19-4-2-3-18(21(26)33)20(19)30-22/h2-8,13-14H,9-12H2,1H3,(H2,26,33)(H,29,30) | ||||
| InChIKey | ASPUHGRKEUIGTD-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 145865292 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6VKO Crystal Structure of human PARP-1 CAT domain bound to inhibitor UKTT15 | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
KLPKPVQDLI
673 KMIFDVESMK683 KAMVEYEIDL693 QKMPLGKLSK703 RQIQAAYSIL713 SEVQQAVSQG 723 SSDSQILDLS733 NRFYTLIPHD743 FGMKKPPLLN753 NADSVQAKAE763 MLDNLLDIEV 773 AYSLLRGGID791 VNYEKLKTDI801 KVVDRDSEEA811 EIIRKYVKNT821 HATTHNAYDL 831 EVIDIFKIER841 EGECQRYKPF851 KQLHNRRLLW861 HGSRTTNFAG871 ILSQGLRIAP 881 PEAPVTGYMF891 GKGIYFADMV901 SKSANYCHTS911 QGDPIGLILL921 GEVALGNMYE 931 LKHASHISKL941 PKGKHSVKGL951 GKTTPDPSAN961 ISLDGVDVPL971 GTGISSGVND 981 TSLLYNEYIV991 YDIAQVNLKY1001 LLKLKFNFKT1011
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GLN717
3.619
ALA755
3.406
VAL758
3.128
GLN759
2.571
ALA762
3.678
GLU763
3.433
ASP766
2.978
TRP861
3.800
HIS862
3.352
GLY863
3.123
VAL886
3.618
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| PDB ID: 6NTU Crystal Structure of human PARP-1 ART domain bound to inhibitor UKTT-15 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
KSKLPKPVQD
773 LIKMIFGGDP789 IDVNYEKLKT799 DIKVVDRDSE809 EAEIIRKYVK819 NTHATTHNAY 829 DLEVIDIFKI839 EREGECQRYK849 PFKQLHNRRL859 LWHGSRTTNF869 AGILSQGLRI 879 APPEAPVTGY889 MFGKGIYFAD899 MVSKSANYCH909 TSQGDPIGLI919 LLGEVALGNM 929 YELKHASHIS939 KLPKGKHSVK949 GLGKTTPDPS959 ANISLDGVDV969 PLGTGISSGV 979 NDTSLLYNEY989 IVYDIAQVNL999 KYLLKLKFNF1009 K
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for allosteric PARP-1 retention on DNA breaks. Science. 2020 Apr 3;368(6486):eaax6367. | ||||
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