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 | ABT-888 | Ligand Info | |||
| Canonical SMILES | CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N | ||||
| InChI | 1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 | ||||
| InChIKey | JNAHVYVRKWKWKQ-CYBMUJFWSA-N | ||||
| PubChem Compound ID | 11960529 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7AAC Crystal structure of the catalytic domain of human PARP1 in complex with veliparib | ||||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QGSSDSQILD731 LSNRFYTLIP741 HDFGMKKPPL751 LNNADSVQAK761 AEMLDNLLDI 771 EVAYSLLRGG781 SDDSSKDPID791 VNYEKLKTDI801 KVVDRDSEEA811 EIIRKYVKNT 821 HATTHNAYDL831 EVIDIFKIER841 EGECQRYKPF851 KQLHNRRLLW861 HGSRTTNFAG 871 ILSQGLRIAP881 PEAPVTGYMF891 GKGIYFADMV901 SKSANYCHTS911 QGDPIGLILL 921 GEVALGNMYE931 LKHASHISKL941 PKGKHSVKGL951 GKTTPDPSAN961 ISLDGVDVPL 971 GTGISSGVND981 TSLLYNEYIV991 YDIAQVNLKY1001 LLKLKFNFKT1011 |
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| PDB ID: 7KK6 Structure of the catalytic domain of PARP1 in complex with veliparib | ||||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [2] |
| PDB Sequence |
SKSKLPKPVQ
670 DLIKMIFDVE680 SMKKAMVEYE690 IDLQKMPLGK700 LSKRQIQAAY710 SILSEVQQAV 720 SQGSSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KVEMLDNLLD 770 IEVAYSLLRG780 GSDDSSKDPI790 DVNYEKLKTD800 IKVVDRDSEE810 AEIIRKYVKN 820 THATTHNAYD830 LEVIDIFKIE840 REGECQRYKP850 FKQLHNRRLL860 WHGSRTTNFA 870 GILSQGLRIA880 PPEAPVTGYM890 FGKGIYFADM900 VSKSANYCHT910 SQGDPIGLIL 920 LGEVALGNMY930 ELKHASHISK940 LPKGKHSVKG950 LGKTTPDPSA960 NISLDGVDVP 970 LGTGISSGVN980 DTSLLYNEYI990 VYDIAQVNLK1000 YLLKLKFNFK1010 T |
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| PDB ID: 2RD6 PARP complexed with A861695 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
KSKLPKPVQD
10 LIKMIFDVES20 MKKAMVEYEI30 DLQKMPLGKL40 SKRQIQAAYS50 ILSEVQQAVS 60 QGSSDSQILD70 LSNRFYTLIP80 HDFGMKKPPL90 LNNADSVQAK100 AEMLDNLLDI 110 EVAYSLLRGG120 SDDSSKDPID130 VNYEKLKTDI140 KVVDRDSEEA150 EIIRKYVKNT 160 HATTHNAYDL170 EVIDIFKIER180 EGECQRYKPF190 KQLHNRRLLW200 HGSRTTNFAG 210 ILSQGLRIAP220 PEAPVTGYMF230 GKGIYFADMV240 SKSANYCHTS250 QGDPIGLILL 260 GEVALGNMYE270 LKHASHISKL280 PKGKHSVKGL290 GKTTPDPSAN300 ISLDGVDVPL 310 GTGISSGVND320 TSLLYNEYIV330 YDIAQVNLKY340 LLKLKFNFKT350 |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition. Nucleic Acids Res. 2021 Feb 26;49(4):2266-2288. | ||||
| REF 2 | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1. J Biol Chem. 2021 Jan-Jun;296:100251. | ||||
| REF 3 | PARP complexed with A861695 | ||||
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