Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Rucaparib | Ligand Info | |||||
| Structure Description | Crystal Structure of human PARP-1 CAT domain bound to inhibitor rucaparib | PDB:6VKK | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QGSSDSQILD731 LSNRFYTLIP741 HDFGMKKPPL751 LNNADSVQAK761 AEMLDNLLDI 771 EVAYSLLRGS786 KDPIDVNYEK796 LKTDIKVVDR806 DSEEAEIIRK816 YVKNTHATTH 826 NAYDLEVIDI836 FKIEREGECQ846 RYKPFKQLHN856 RRLLWHGSRT866 TNFAGILSQG 876 LRIAPPEAPV886 TGYMFGKGIY896 FADMVSKSAN906 YCHTSQGDPI916 GLILLGEVAL 926 GNMYELKHAS936 HISKLPKGKH946 SVKGLGKTTP956 DPSANISLDG966 VDVPLGTGIS 976 SGVNDTSLLY986 NEYIVYDIAQ996 VNLKYLLKLK1006 FNFKT
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Olaparib | Ligand Info | |||||
| Structure Description | Structure of the catalytic domain of PARP1 in complex with olaparib | PDB:7KK4 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [2] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QGSSDSQILD731 LSNRFYTLIP741 HDFPPLLNNA755 DSVQAKVEML765 DNLLDIEVAY 775 SLLRGSKDPI790 DVNYEKLKTD800 IKVVDRDSEE810 AEIIRKYVKN820 THATTHNAYD 830 LEVIDIFKIE840 REGECQRYKP850 FKQLHNRRLL860 WHGSRTTNFA870 GILSQGLRIA 880 PPEAPVTGYM890 FGKGIYFADM900 VSKSANYCHT910 SQGDPIGLIL920 LGEVALGNMY 930 ELKHASHISK940 LPKGKHSVKG950 LGKTTPDPSA960 NISLDGVDVP970 LGTGISSGVN 980 DTSLLYNEYI990 VYDIAQVNLK1000 YLLKLKFNFK1010
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TYR710
3.472
ASP766
3.307
LEU769
3.681
ASP770
4.048
TRP861
3.770
HIS862
3.294
GLY863
2.800
ARG878
2.978
ILE879
4.112
ALA880
3.698
PRO881
3.728
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Talazoparib | Ligand Info | |||||
| Structure Description | Structure of the catalytic domain of PARP1 in complex with talazoparib | PDB:7KK3 | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [2] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QDSQILDLSN734 RFYTLIPHDF744 KPPNNADSVQ759 AKVEMLDNLL769 DIEVAYSLLR 779 GSKDPIDVNY794 EKLKTDIKVV804 DRDSEEAEII814 RKYVKNTHAT824 THNAYDLEVI 834 DIFKIEREGE844 CQRYKPFKQL854 HNRRLLWHGS864 RTTNFAGILS874 QGLRIAPPEA 884 PVTGYMFGKG894 IYFADMVSKS904 ANYCHTSQGD914 PIGLILLGEV924 ALGNMYELKH 934 ASHISKLPKG944 KHSVKGLGKT954 TPDPSANISL964 DGVDVPLGTG974 ISSGVNDTSL 984 LYNEYIVYDI994 AQVNLKYLLK1004 LKFNFK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2YQ or .2YQ2 or .2YQ3 or :32YQ;style chemicals stick;color identity;select .A:759 or .A:763 or .A:861 or .A:862 or .A:863 or .A:887 or .A:888 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:987 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ABT-888 | Ligand Info | |||||
| Structure Description | Crystal structure of the catalytic domain of human PARP1 in complex with veliparib | PDB:7AAC | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .78P or .78P2 or .78P3 or :378P;style chemicals stick;color identity;select .A:763 or .A:766 or .A:861 or .A:862 or .A:863 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: MK-4827 | Ligand Info | |||||
| Structure Description | Structure of the catalytic domain of PARP1 in complex with niraparib | PDB:7KK5 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QDSQILDLSN734 RFYTLIPHDF744 GKPPLLNNAD756 SVQAKVEMLD766 NLLDIEVAYS 776 LLRGSKDPID791 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 LLKLKFNFK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3JD or .3JD2 or .3JD3 or :33JD;style chemicals stick;color identity;select .A:759 or .A:762 or .A:763 or .A:766 or .A:861 or .A:862 or .A:863 or .A:888 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BGB-290 | Ligand Info | |||||
| Structure Description | Complex structure of PARP1 catalytic domain with pamiparib | PDB:7CMW | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DS9 or .DS92 or .DS93 or :3DS9;style chemicals stick;color identity;select .A:763 or .A:766 or .A:861 or .A:862 or .A:863 or .A:864 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:987 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PJ34 | Ligand Info | |||||
| Structure Description | Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor PJ34 | PDB:4UXB | ||||
| Method | X-ray diffraction | Resolution | 3.22 Å | Mutation | Yes | [5] |
| PDB Sequence |
MKSKLPKPVQ
670 DLIKMIFDVE680 SMKKAMVEYE690 IDLQKMPLGK700 LSKRQIQAAY710 SILSEVQQAV 720 SQDSQILDLS733 NRFYTLIPHD743 PLLNNADSVQ759 AKAEMLDNLL769 DIEVAYSLLR 779 DPIDVNYEKL797 KTDIKVVDRD807 SEEAEIIRKY817 VKNTHANAYD830 LEVIDIFKIE 840 REGECQRYKP850 FKQLHNRRLL860 WHGSRTTNFA870 GILSQGLRIA880 PPEAPVTGYM 890 FGKGIYFADM900 VSKSANYCHT910 SQGDPIGLIL920 LGEVALGNMY930 ELKHSKLPKG 944 KHSVKGLGKT954 TPDPSANISL964 DGVDVPLGTG974 ISSDTSLLYN987 EYIVYDIAQV 997 NLKYLLKLKF1007 NFK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P34 or .P342 or .P343 or :3P34;style chemicals stick;color identity;select .A:763 or .A:766 or .A:861 or .A:862 or .A:863 or .A:864 or .A:888 or .A:889 or .A:890 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: EB-47 | Ligand Info | |||||
| Structure Description | Crystal structure of the catalytic domain of human PARP1 in complex with inhibitor EB-47 | PDB:7AAB | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UHB or .UHB2 or .UHB3 or :3UHB;style chemicals stick;color identity;select .A:766 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:868 or .A:871 or .A:872 or .A:875 or .A:876 or .A:877 or .A:878 or .A:889 or .A:894 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP766
3.853
ASP770
3.276
TRP861
3.956
HIS862
2.790
GLY863
2.961
SER864
2.732
ASN868
3.343
GLY871
3.338
ILE872
3.419
GLN875
4.115
GLY876
2.753
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: A-620223 | Ligand Info | |||||
| Structure Description | PARP complexed with A620223 | PDB:2RCW | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [6] |
| PDB Sequence |
KSKLPKPVQD
10 LIKMIFDVES20 MKKAMVEYEI30 DLQKMPLGKL40 SKRQIQAAYS50 ILSEVQQAVS 60 QGSSDSQILD70 LSNRFYTLIP80 HDFGMKKPPL90 LNNADSVQAK100 VEMLDNLLDI 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AAI or .AAI2 or .AAI3 or :3AAI;style chemicals stick;color identity;select .A:98 or .A:101 or .A:102 or .A:105 or .A:200 or .A:201 or .A:202 or .A:227 or .A:228 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of catalytic domain of human poly(ADP-ribose) polymerase complexed with a quinoxaline-type inhibitor | PDB:1WOK | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [7] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QGSSDSQILD731 LSNRFYTLIP741 HDFGMKKPPL751 LNNADSVQAK761 VEMLDNLLDI 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CNQ or .CNQ2 or .CNQ3 or :3CNQ;style chemicals stick;color identity;select .A:759 or .A:762 or .A:763 or .A:766 or .A:861 or .A:862 or .A:863 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2r)-5-Fluoro-2-Methyl-2,3-Dihydro-1-Benzofuran-7-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of Human PARP-1 bound to a DNA double strand break in complex with (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide | PDB:4OPX | ||||
| Method | X-ray diffraction | Resolution | 3.31 Å | Mutation | No | [8] |
| PDB Sequence |
AAVDPDSGLE
540 HSAHVLEKGG550 KVFSATLGLV560 DIVKGTNSYY570 KLQLLWIFRS588 WGRVGTVIGS 598 NKLEQMPSKE608 DAIEHFMKLY618 EEKTGNAWHS628 KNFTKYPKKF638 YPLEIDKSKL 665 PKPVQDLIKM675 IFDVESMKKA685 MVEYEIDLQK695 MPLGKLSKRQ705 IQAAYSILSE 715 VQQAVSQGSS725 DSQILDLSNR735 FYTLIPHDFG745 MKKPPLLNNA755 DSVQAKVEML 765 DNLLDIEVAY775 SLLRGGSDDS785 SKDPIDVNYE795 KLKTDIKVVD805 RDSEEAEIIR 815 KYVKNTHATT825 HNAYDLEVID835 IFKIEREGEC845 QRYKPFKQLH855 NRRLLWHGSR 865 TTNFAGILSQ875 GLRIAPPEAP885 VTGYMFGKGI895 YFADMVSKSA905 NYCHTSQGDP 915 IGLILLGEVA925 LGNMYELKHA935 SHISKLPKGK945 HSVKGLGKTT955 PDPSANISLD 965 GVDVPLGTGI975 SSGVNDTSLL985 YNEYIVYDIA995 QVNLKYLLKL1005 KFNFKT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2UR or .2UR2 or .2UR3 or :32UR;style chemicals stick;color identity;select .C:861 or .C:862 or .C:863 or .C:889 or .C:896 or .C:897 or .C:898 or .C:903 or .C:904 or .C:907 or .C:987 or .C:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2z)-2-{4-[2-(Morpholin-4-Yl)ethoxy]benzylidene}-3-Oxo-2,3-Dihydro-1-Benzofuran-7-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide | PDB:4OQB | ||||
| Method | X-ray diffraction | Resolution | 3.36 Å | Mutation | No | [8] |
| PDB Sequence |
AAVDPDSGLE
540 HSAHVLEKGG550 KVFSATLGLV560 DIVKGTNSYY570 KLQLLWIFRS588 WGRVGTVIGS 598 NKLEQMPSKE608 DAIEHFMKLY618 EEKTGNAWHS628 KNFTKYPKKF638 YPLEIDKSKL 665 PKPVQDLIKM675 IFDVESMKKA685 MVEYEIDLQK695 MPLGKLSKRQ705 IQAAYSILSE 715 VQQAVSQGSS725 DSQILDLSNR735 FYTLIPHDFG745 MKKPPLLNNA755 DSVQAKVEML 765 DNLLDIEVAY775 SLLRGGSDDS785 SKDPIDVNYE795 KLKTDIKVVD805 RDSEEAEIIR 815 KYVKNTHATT825 HNAYDLEVID835 IFKIEREGEC845 QRYKPFKQLH855 NRRLLWHGSR 865 TTNFAGILSQ875 GLRIAPPEAP885 VTGYMFGKGI895 YFADMVSKSA905 NYCHTSQGDP 915 IGLILLGEVA925 LGNMYELKHA935 SHISKLPKGK945 HSVKGLGKTT955 PDPSANISLD 965 GVDVPLGTGI975 SSGVNDTSLL985 YNEYIVYDIA995 QVNLKYLLKL1005 KFNFKT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2UT or .2UT2 or .2UT3 or :32UT;style chemicals stick;color identity;select .C:766 or .C:770 or .C:861 or .C:862 or .C:863 or .C:864 or .C:868 or .C:872 or .C:878 or .C:889 or .C:896 or .C:897 or .C:898 or .C:903 or .C:904 or .C:907 or .C:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2z)-2-(2,4-Dihydroxybenzylidene)-3-Oxo-2,3-Dihydro-1-Benzofuran-7-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide | PDB:4OQA | ||||
| Method | X-ray diffraction | Resolution | 3.65 Å | Mutation | No | [8] |
| PDB Sequence |
AAVDPDSGLE
540 HSAHVLEKGG550 KVFSATLGLV560 DIVKGTNSYY570 KLQLLWIFRS588 WGRVGTVIGS 598 NKLEQMPSKE608 DAIEHFMKLY618 EEKTGNAWHS628 KNFTKYPKKF638 YPLEIDKSKL 665 PKPVQDLIKM675 IFDVESMKKA685 MVEYEIDLQK695 MPLGKLSKRQ705 IQAAYSILSE 715 VQQAVSQGSS725 DSQILDLSNR735 FYTLIPHDFG745 MKKPPLLNNA755 DSVQAKVEML 765 DNLLDIEVAY775 SLLRGGSDDS785 SKDPIDVNYE795 KLKTDIKVVD805 RDSEEAEIIR 815 KYVKNTHATT825 HNAYDLEVID835 IFKIEREGEC845 QRYKPFKQLH855 NRRLLWHGSR 865 TTNFAGILSQ875 GLRIAPPEAP885 VTGYMFGKGI895 YFADMVSKSA905 NYCHTSQGDP 915 IGLILLGEVA925 LGNMYELKHA935 SHISKLPKGK945 HSVKGLGKTT955 PDPSANISLD 965 GVDVPLGTGI975 SSGVNDTSLL985 YNEYIVYDIA995 QVNLKYLLKL1005 KFNFKT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2US or .2US2 or .2US3 or :32US;style chemicals stick;color identity;select .C:766 or .C:862 or .C:863 or .C:864 or .C:887 or .C:888 or .C:889 or .C:896 or .C:897 or .C:898 or .C:903 or .C:904 or .C:907 or .C:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(3-Methoxypropyl)-3-Oxo-2,3-Dihydro-1h-Isoindole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | PDB:4ZZZ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [9] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QGSSDSQILD731 LSNRFYTLIP741 HDFGMKKPPL751 LNNADSVQAK761 VEMLDNLLDI 771 EVAYSLLRGG781 SDKDPIDVNY794 EKLKTDIKVV804 DRDSEEAEII814 RKYVKNTHAT 824 THNAYDLEVI834 DIFKIEREGE844 CQRYKPFKQL854 HNRRLLWHGS864 RTTNFAGILS 874 QGLRIAPPEA884 PVTGYMFGKG894 IYFADMVSKS904 ANYCHTSQGD914 PIGLILLGEV 924 ALGNMYELKH934 ASHISKLPKG944 KHSVKGLGKT954 TPDPSANISL964 DGVDVPLGTG 974 ISSGVNDTSL984 LYNEYIVYDI994 AQVNLKYLLK1004 LKFNFKTSLW1014 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FSU or .FSU2 or .FSU3 or :3FSU;style chemicals stick;color identity;select .A:763 or .A:766 or .A:861 or .A:862 or .A:863 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | PDB:5A00 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [9] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QGSSDSQILD731 LSNRFYTLIP741 HDPPLLNNAD756 SVQAKVEMLD766 NLLDIEVAYS 776 LLRGGSKDPI790 DVNYEKLKTD800 IKVVDRDSEE810 AEIIRKYVKN820 THATTHNAYD 830 LEVIDIFKIE840 REGECQRYKP850 FKQLHNRRLL860 WHGSRTTNFA870 GILSQGLRIA 880 PPEAPVTGYM890 FGKGIYFADM900 VSKSANYCHT910 SQGDPIGLIL920 LGEVALGNMY 930 ELKHASHISK940 LPKGKHSVKG950 LGKTTPDPSA960 NISLDGVDVP970 LGTGISSGVN 980 DTSLLYNEYI990 VYDIAQVNLK1000 YLLKLKFNFK1010
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7N or .D7N2 or .D7N3 or :3D7N;style chemicals stick;color identity;select .A:759 or .A:762 or .A:763 or .A:766 or .A:861 or .A:862 or .A:863 or .A:887 or .A:888 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:987 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide | Ligand Info | |||||
| Structure Description | Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527 | PDB:6GHK | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [10] |
| PDB Sequence |
MKSKLPKPVQ
670 DLIKMIFDVE680 SMKKAMVEYE690 IDLQKMPLGK700 LSKRQIQAAY710 SILSEVQQAV 720 SQGSSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 770 IEVAYSLLRG780 GSSSKDPIDV792 NYEKLKTDIK802 VVDRDSEEAE812 IIRKYVKNTH 822 ANAYDLEVID835 IFKIEREGEC845 QRYKPFKQLH855 NRRLLWHGSR865 TTNFAGILSQ 875 GLRIAPPEAP885 VTGYMFGKGI895 YFADMVSKSA905 NYCHTSQGDP915 IGLILLGEVA 925 LGNMYELKHA935 SHISKLPKGK945 HSVKGLGKTT955 PDPSANISLD965 GVDVPLGTGI 975 SSGVNDTSLL985 YNEYIVYDIA995 QVNLKYLLKL1005 KFNFKTAHHH1015 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EZ2 or .EZ22 or .EZ23 or :3EZ2;style chemicals stick;color identity;select .A:710 or .A:766 or .A:769 or .A:861 or .A:862 or .A:863 or .A:864 or .A:878 or .A:879 or .A:880 or .A:881 or .A:889 or .A:894 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR710
3.544
ASP766
3.073
LEU769
3.636
TRP861
3.882
HIS862
3.248
GLY863
2.754
SER864
4.926
ARG878
3.415
ILE879
3.490
ALA880
3.584
|
|||||
| Ligand Name: 3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyrano[4,3-d]pyrimidin-4-one | Ligand Info | |||||
| Structure Description | Human artd1 (parp1) - catalytic domain in complex with inhibitor xav939 | PDB:4R5W | ||||
| Method | X-ray diffraction | Resolution | 2.84 Å | Mutation | Yes | [5] |
| PDB Sequence |
MKSKLPKPVQ
670 DLIKMIFDVE680 SMKKAMVEYE690 IDLQKMPLGK700 LSKRQIQAAY710 SILSEVQQAV 720 SQGSSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 770 IEVAYSLLRG780 GSSSKDPIDV792 NYEKLKTDIK802 VVDRDSEEAE812 IIRKYVKNTH 822 ATTHNAYDLE832 VIDIFKIERE842 GECQRYKPFK852 QLHNRRLLWH862 GSRTTNFAGI 872 LSQGLRIAPP882 EAPVTGYMFG892 KGIYFADMVS902 KSANYCHTSQ912 GDPIGLILLG 922 EVALGNMYEL932 KHASHISKLP942 KGKHSVKGLG952 KTTPDPSANI962 SLDGVDVPLG 972 TGISSGVNDT982 SLLYNEYIVY992 DIAQVNLKYL1002 LKLKFNFKTA1012 H |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XAV or .XAV2 or .XAV3 or :3XAV;style chemicals stick;color identity;select .A:763 or .A:766 or .A:767 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:868 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methyl-4(3H)-quinazolinone | Ligand Info | |||||
| Structure Description | Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor ME0328 | PDB:4GV7 | ||||
| Method | X-ray diffraction | Resolution | 2.89 Å | Mutation | No | [11] |
| PDB Sequence |
SKLPKPVQDL
672 IKMIFDVESM682 KKAMVEYEID692 LQKMPLGKLS702 KRQIQAAYSI712 LSEVQQAVSQ 722 GSSDSQILDL732 SNRFYTLIPH742 DFGMKKPPLL752 NNADSVQAKA762 EMLDNLLDIE 772 VAYSLLRGGS782 DDSSKDPIDV792 NYEKLKTDIK802 VVDRDSEEAE812 IIRKYVKNTH 822 ATTHNAYDLE832 VIDIFKIERE842 GECQRYKPFK852 QLHNRRLLWH862 GSRTTNFAGI 872 LSQGLRIAPP882 EAPVTGYMFG892 KGIYFADMVS902 KSANYCHTSQ912 GDPIGLILLG 922 EVALGNMYEL932 KHASHISKLP942 KGKHSVKGLG952 KTTPDPSANI962 SLDGVDVPLG 972 TGISSGVNDT982 SLLYNEYIVY992 DIAQVNLKYL1002 LKLKFNFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MEW or .MEW2 or .MEW3 or :3MEW;style chemicals stick;color identity;select .A:861 or .A:862 or .A:863 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide | Ligand Info | |||||
| Structure Description | novel orally efficacious inhibitors complexed with PARP1 | PDB:5XSR | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [12] |
| PDB Sequence |
KSKLPKPVQD
10 LIKMIFDVES20 MKKAMVEYEI30 DLQKMPLGKL40 SKRQIQAAYS50 ILSEVQQAVS 60 QGSSDSQILD70 LSNRFYTLIP80 HDFGMKKPPL90 LNNADSVQAK100 AEMLDNLLDI 110 EVAYSLLRGG120 SSSKDPIDVN132 YEKLKTDIKV142 VDRDSEEAEI152 IRKYVKNTHA 162 AYDLEVIDIF176 KIEREGECQR186 YKPFKQLHNR196 RLLWHGSRTT206 NFAGILSQGL 216 RIAPPEAPVT226 GYMFGKGIYF236 ADMVSKSANY246 CHTSQGDPIG256 LILLGEVALG 266 NMYELKHASH276 ISKLPKGKHS286 VKGLGKTTPD296 PSANISLDGV306 DVPLGTGISS 316 GVNDTSLLYN326 EYIVYDIAQV336 NLKYLLKLKF346 NFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8EC or .8EC2 or .8EC3 or :38EC;style chemicals stick;color identity;select .A:98 or .A:102 or .A:105 or .A:200 or .A:201 or .A:202 or .A:226 or .A:227 or .A:228 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:326 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (9ar)-1-[(1-{2-Fluoro-5-[(4-Oxo-3,4-Dihydrophthalazin-1-Yl)methyl]benzoyl}piperidin-4-Yl)carbonyl]-1,2,3,8,9,9a-Hexahydro-7h-Benzo[de][1,7]naphthyridin-7-One | Ligand Info | |||||
| Structure Description | Crystal structure of PARP catalytic domain in complex with novel inhibitors | PDB:4HHY | ||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [13] |
| 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 LLKLKFNFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .15R or .15R2 or .15R3 or :315R;style chemicals stick;color identity;select .A:105 or .A:108 or .A:109 or .A:111 or .A:112 or .A:200 or .A:201 or .A:202 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:227 or .A:228 or .A:233 or .A:234 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP105
4.433
LEU108
3.440
ASP109
3.280
GLU111
4.386
VAL112
4.083
TRP200
4.086
HIS201
3.290
GLY202
2.747
LEU216
4.802
ARG217
3.241
ILE218
3.582
ALA219
3.275
|
|||||
| Ligand Name: 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide | Ligand Info | |||||
| Structure Description | novel orally efficacious inhibitors complexed with PARP1 | PDB:5XSU | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [12] |
| PDB Sequence |
KSKLPKPVQD
10 LIKMIFDVES20 MKKAMVEYEI30 DLQKMPLGKL40 SKRQIQAAYS50 ILSEVQQAVS 60 QGSSDSQILD70 LSNRFYTLIP80 HDFGMKKPPL90 LNNADSVQAK100 AEMLDNLLDI 110 EVAYSLLRGG120 SSKDPIDVNY133 EKLKTDIKVV143 DRDSEEAEII153 RKYVKNTHAT 163 THNAYDLEVI173 DIFKIEREGE183 CQRYKPFKQL193 HNRRLLWHGS203 RTTNFAGILS 213 QGLRIAPPEA223 PVTGYMFGKG233 IYFADMVSKS243 ANYCHTSQGD253 PIGLILLGEV 263 ALGNMYELKH273 ASHISKLPKG283 KHSVKGLGKT293 TPDPSANISL303 DGVDVPLGTG 313 ISSGVNDTSL323 LYNEYIVYDI333 AQVNLKYLLK343 LKFNFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8E3 or .8E32 or .8E33 or :38E3;style chemicals stick;color identity;select .A:98 or .A:102 or .A:200 or .A:201 or .A:202 or .A:227 or .A:228 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:326 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of PARP catalytic domain in complex with novel inhibitors | PDB:4HHZ | ||||
| Method | X-ray diffraction | Resolution | 2.72 Å | Mutation | No | [13] |
| 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 LLKLKFNFK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .15S or .15S2 or .15S3 or :315S;style chemicals stick;color identity;select .A:49 or .A:102 or .A:105 or .A:108 or .A:200 or .A:201 or .A:202 or .A:217 or .A:218 or .A:219 or .A:220 or .A:228 or .A:233 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR49
3.394
GLU102
4.858
ASP105
3.331
LEU108
3.344
TRP200
4.358
HIS201
3.357
GLY202
2.800
ARG217
3.539
ILE218
3.024
ALA219
3.565
|
|||||
| Ligand Name: 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one | Ligand Info | |||||
| Structure Description | Catalytic domain of human PARP-1 in complex with the inhibitor MC2050 | PDB:6XVW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [14] |
| PDB Sequence |
HMSKLPKPVQ
670 DLIKMIFDVE680 SMKKAMVEYE690 IDLQKMPLGK700 LSKRQIQAAY710 SILSEVQQAV 720 SQGSSDSQIL730 DLSNRFYTLI740 PHDFGPPLLN753 NADSVQAKVE763 MLDNLLDIEV 773 AYSLLRGDSS786 KDPIDVNYEK796 LKTDIKVVDR806 DSEEAEIIRK816 YVKNTHATTH 826 NAYDLEVIDI836 FKIEREGECQ846 RYKPFKQLHN856 RRLLWHGSRT866 TNFAGILSQG 876 LRIAPPEAPV886 TGYMFGKGIY896 FADMVSKSAN906 YCHTSQGDPI916 GLILLGEVAL 926 GNMYELKHAS936 HISKLPKGKH946 SVKGLGKTTP956 DPSANISLDG966 VDVPLGTGIS 976 SGVNDTSLLY986 NEYIVYDIAQ996 VNLKYLLKLK1006 FNFKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O3H or .O3H2 or .O3H3 or :3O3H;style chemicals stick;color identity;select .A:763 or .A:766 or .A:767 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:868 or .A:878 or .A:879 or .A:880 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU763
4.485
ASP766
3.118
ASN767
3.856
LEU769
3.945
ASP770
3.557
TRP861
3.984
HIS862
3.360
GLY863
2.686
SER864
4.428
ASN868
3.742
|
|||||
| Ligand Name: (2s)-6-{[4-(4-Chlorophenyl)-3,6-Dihydropyridin-1(2h)-Yl]methyl}-2-Methyl-2h-1,4-Benzoxazin-3(4h)-One | Ligand Info | |||||
| Structure Description | PARP complexed with benzo[1,4]oxazin-3-one inhibitor | PDB:4L6S | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [15] |
| PDB Sequence |
HMKSKLPKPV
669 QDLIKMIFDV679 ESMKKAMVEY689 EIDLQKMPLG699 KLSKRQIQAA709 YSILSEVQQA 719 VSQGSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1WQ or .1WQ2 or .1WQ3 or :31WQ;style chemicals stick;color identity;select .A:763 or .A:766 or .A:767 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:868 or .A:878 or .A:879 or .A:880 or .A:881 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU763
3.872
ASP766
3.201
ASN767
3.289
LEU769
3.577
ASP770
3.315
TRP861
4.159
HIS862
3.494
GLY863
2.771
SER864
4.474
ASN868
3.961
|
|||||
| Ligand Name: 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | PDB:7ONT | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [16] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VKQ or .VKQ2 or .VKQ3 or :3VKQ;style chemicals stick;color identity;select .A:766 or .A:767 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:868 or .A:878 or .A:879 or .A:880 or .A:881 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP766
3.143
ASN767
3.346
LEU769
3.563
ASP770
3.386
TRP861
4.070
HIS862
3.339
GLY863
2.786
SER864
4.459
ASN868
3.639
ARG878
3.015
|
|||||
| Ligand Name: 2-[(3r)-3-Azanylpyrrolidin-1-Yl]carbonyl-1h-Benzimidazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | PDB:5WS1 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [17] |
| PDB Sequence |
HMKSKLPKPV
669 QDLIKMIFDV679 ESMKKAMVEY689 EIDLQKMPLG699 KLSKRQIQAA709 YSILSEVQQA 719 VSQGSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7U9 or .7U92 or .7U93 or :37U9;style chemicals stick;color identity;select .A:762 or .A:763 or .A:766 or .A:861 or .A:862 or .A:863 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one | Ligand Info | |||||
| Structure Description | PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | PDB:7ONS | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [16] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VKT or .VKT2 or .VKT3 or :3VKT;style chemicals stick;color identity;select .A:766 or .A:767 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:868 or .A:878 or .A:879 or .A:880 or .A:881 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP766
3.113
ASN767
3.386
LEU769
3.570
ASP770
2.859
TRP861
4.115
HIS862
3.314
GLY863
2.767
SER864
4.455
ASN868
3.510
ARG878
3.712
|
|||||
| Ligand Name: 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one | Ligand Info | |||||
| Structure Description | PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | PDB:7ONR | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [16] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VKW or .VKW2 or .VKW3 or :3VKW;style chemicals stick;color identity;select .A:710 or .A:766 or .A:767 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:868 or .A:878 or .A:879 or .A:880 or .A:881 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR710
4.922
ASP766
3.297
ASN767
3.994
LEU769
3.753
ASP770
2.905
TRP861
4.011
HIS862
3.383
GLY863
2.855
SER864
4.352
ASN868
3.782
ARG878
3.397
|
|||||
| Ligand Name: 1-[[4-Fluoranyl-3-[4-[2,2,2-Tris(Fluoranyl)ethyl]piperazin-1-Yl]carbonyl-Phenyl]methyl]quinazoline-2,4-Dione | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | PDB:5WTC | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [18] |
| PDB Sequence |
HMKSKLPKPV
669 QDLIKMIFDV679 ESMKKAMVEY689 EIDLQKMPLG699 KLSKRQIQAA709 YSILSEVQQA 719 VSQGSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7UL or .7UL2 or .7UL3 or :37UL;style chemicals stick;color identity;select .A:710 or .A:766 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:877 or .A:878 or .A:879 or .A:880 or .A:881 or .A:889 or .A:892 or .A:894 or .A:895 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR710
3.735
ASP766
3.271
LEU769
3.587
ASP770
4.205
TRP861
4.007
HIS862
3.445
GLY863
2.899
LEU877
4.856
ARG878
3.108
ILE879
3.480
ALA880
3.292
PRO881
4.534
|
|||||
| Ligand Name: 7-Fluoranyl-4-[[(3r)-Pyrrolidin-3-Yl]methoxy]-2h-Phthalazin-1-One | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor | PDB:5WRZ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [19] |
| PDB Sequence |
HMKSKLPKPV
669 QDLIKMIFDV679 ESMKKAMVEY689 EIDLQKMPLG699 KLSKRQIQAA709 YSILSEVQQA 719 VSQGSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7U3 or .7U32 or .7U33 or :37U3;style chemicals stick;color identity;select .A:763 or .A:766 or .A:861 or .A:862 or .A:863 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:987 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[[4-Fluoranyl-3-(3-Oxidanylidene-4-Propyl-Piperazin-1-Yl)carbonyl-Phenyl]methyl]quinazoline-2,4-Dione | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | PDB:5KPN | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [20] |
| PDB Sequence |
HMKSKLPKPV
669 QDLIKMIFDV679 ESMKKAMVEY689 EIDLQKMPLG699 KLSKRQIQAA709 YSILSEVQQA 719 VSQGSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WX or .6WX2 or .6WX3 or :36WX;style chemicals stick;color identity;select .A:766 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:876 or .A:877 or .A:878 or .A:879 or .A:880 or .A:889 or .A:892 or .A:894 or .A:895 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP766
3.633
LEU769
4.036
ASP770
3.603
TRP861
4.153
HIS862
3.230
GLY863
2.830
GLY876
4.756
LEU877
3.762
ARG878
2.794
ILE879
4.045
ALA880
3.734
|
|||||
| Ligand Name: N-[(3r)-1-(Cyclopropylmethyl)pyrrolidin-3-Yl]-5-[(2,4-Dioxo-3,4-Dihydroquinazolin-1(2h)-Yl)methyl]-2-Fluorobenzamide | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | PDB:5WRY | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [21] |
| PDB Sequence |
HMKSKLPKPV
669 QDLIKMIFDV679 ESMKKAMVEY689 EIDLQKMPLG699 KLSKRQIQAA709 YSILSEVQQA 719 VSQGSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4YR or .4YR2 or .4YR3 or :34YR;style chemicals stick;color identity;select .A:710 or .A:766 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:878 or .A:879 or .A:880 or .A:881 or .A:889 or .A:892 or .A:894 or .A:895 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR710
4.659
ASP766
3.638
LEU769
3.681
ASP770
3.948
TRP861
4.005
HIS862
3.272
GLY863
2.781
ARG878
3.042
ILE879
3.735
ALA880
3.569
PRO881
4.156
|
|||||
| Ligand Name: 2-Piperazin-1-Ylcarbonyl-1h-Benzimidazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | PDB:5WS0 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [22] |
| PDB Sequence |
HMKSKLPKPV
669 QDLIKMIFDV679 ESMKKAMVEY689 EIDLQKMPLG699 KLSKRQIQAA709 YSILSEVQQA 719 VSQGSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7U6 or .7U62 or .7U63 or :37U6;style chemicals stick;color identity;select .A:763 or .A:766 or .A:861 or .A:862 or .A:863 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[[3-(4-Ethyl-3-Oxidanylidene-Piperazin-1-Yl)carbonyl-4-Fluoranyl-Phenyl]methyl]quinazoline-2,4-Dione | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | PDB:5KPO | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [23] |
| PDB Sequence |
HMKSKLPKPV
669 QDLIKMIFDV679 ESMKKAMVEY689 EIDLQKMPLG699 KLSKRQIQAA709 YSILSEVQQA 719 VSQGSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WY or .6WY2 or .6WY3 or :36WY;style chemicals stick;color identity;select .A:763 or .A:766 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:876 or .A:877 or .A:878 or .A:879 or .A:880 or .A:889 or .A:894 or .A:895 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU763
4.637
ASP766
3.702
LEU769
3.738
ASP770
4.297
TRP861
4.101
HIS862
3.354
GLY863
2.754
SER864
4.964
GLY876
4.654
LEU877
3.749
ARG878
2.920
ILE879
4.698
|
|||||
| Ligand Name: 5-[[2,4-Bis(Oxidanylidene)quinazolin-1-Yl]methyl]-2-Fluoranyl-N-[(3r)-1-(3-Methylbutyl)pyrrolidin-3-Yl]benzamide | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | PDB:5WRQ | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [24] |
| PDB Sequence |
HMKSKLPKPV
669 QDLIKMIFDV679 ESMKKAMVEY689 EIDLQKMPLG699 KLSKRQIQAA709 YSILSEVQQA 719 VSQGSDSQIL730 DLSNRFYTLI740 PHDFGMKKPP750 LLNNADSVQA760 KAEMLDNLLD 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7TX or .7TX2 or .7TX3 or :37TX;style chemicals stick;color identity;select .A:710 or .A:763 or .A:765 or .A:766 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:877 or .A:878 or .A:879 or .A:880 or .A:881 or .A:889 or .A:892 or .A:894 or .A:895 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR710
3.742
GLU763
4.411
LEU765
4.369
ASP766
3.165
LEU769
3.301
ASP770
4.047
TRP861
4.072
HIS862
3.399
GLY863
2.738
SER864
4.971
LEU877
4.287
ARG878
3.133
ILE879
4.105
|
|||||
| Ligand Name: 6-fluoro-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide | Ligand Info | |||||
| Structure Description | novel orally efficacious inhibitors complexed with PARP1 | PDB:5XST | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [12] |
| PDB Sequence |
SKSKLPKPVQ
9 DLIKMIFDVE19 SMKKAMVEYE29 IDLQKMPLGK39 LSKRQIQAAY49 SILSEVQQAV 59 SQGSSDSQIL69 DLSNRFYTLI79 PHDFGMKKPP89 LLNNADSVQA99 KAEMLDNLLD 109 IEVAYSLLRG119 GSDDSSKDPI129 DVNYEKLKTD139 IKVVDRDSEE149 AEIIRKYVKN 159 THATTHNAYD169 LEVIDIFKIE179 REGECQRYKP189 FKQLHNRRLL199 WHGSRTTNFA 209 GILSQGLRIA219 PPEAPVTGYM229 FGKGIYFADM239 VSKSANYCHT249 SQGDPIGLIL 259 LGEVALGNMY269 ELKHASHISK279 LPKGKHSVKG289 LGKTTPDPSA299 NISLDGVDVP 309 LGTGISSGVN319 DTSLLYNEYI329 VYDIAQVNLK339 YLLKLKFNFK349 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8E6 or .8E62 or .8E63 or :38E6;style chemicals stick;color identity;select .A:98 or .A:102 or .A:105 or .A:200 or .A:201 or .A:202 or .A:226 or .A:227 or .A:228 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:326 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one | Ligand Info | |||||
| Structure Description | PARP complexed with A968427 | PDB:3GJW | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [25] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GJW or .GJW2 or .GJW3 or :3GJW;style chemicals stick;color identity;select .A:105 or .A:106 or .A:109 or .A:200 or .A:201 or .A:202 or .A:203 or .A:204 or .A:207 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[[4-Fluoranyl-3-[(3r)-3-Methyl-4-[2,2,2-Tris(Fluoranyl)ethyl]piperazin-1-Yl]carbonyl-Phenyl]methyl]quinazoline-2,4-Dione | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | PDB:5KPP | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | Yes | [26] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QGSDSQILDL732 SNRFYTLIPH742 DFGMKKPPLL752 NNADSVQAKA762 EMLDNLLDIE 772 VAYSLLRGGS782 DDSSKDPIDV792 NYEKLKTDIK802 VVDRDSEEAE812 IIRKYVKNTH 822 ATTHNAYDLE832 VIDIFKIERE842 GECQRYKPFK852 QLHNRRLLWH862 GSRTTNFAGI 872 LSQGLRIAPP882 EAPVTGYMFG892 KGIYFADMVS902 KSANYCHTSQ912 GDPIGLILLG 922 EVALGNMYEL932 KHASHISKLP942 KGKHSVKGLG952 KTTPDPSANI962 SLDGVDVPLG 972 TGISSGVNDT982 SLLYNEYIVY992 DIAQVNLKYL1002 LKLKFNFKT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WZ or .6WZ2 or .6WZ3 or :36WZ;style chemicals stick;color identity;select .A:710 or .A:766 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:877 or .A:878 or .A:879 or .A:880 or .A:881 or .A:889 or .A:892 or .A:894 or .A:895 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR710
4.290
ASP766
3.280
LEU769
3.408
ASP770
3.956
TRP861
3.973
HIS862
3.389
GLY863
2.710
SER864
4.943
LEU877
4.338
ARG878
3.068
ILE879
3.311
ALA880
3.459
|
|||||
| Ligand Name: 2-[(2s)-2-Methylpyrrolidin-2-Yl]-1h-Benzimidazole-7-Carboxamide | Ligand Info | |||||
| Structure Description | PARP complexed with A861696 | PDB:3GN7 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [27] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3GN or .3GN2 or .3GN3 or :33GN;style chemicals stick;color identity;select .A:102 or .A:200 or .A:201 or .A:202 or .A:227 or .A:228 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide | Ligand Info | |||||
| Structure Description | PARP complexed with A927929 | PDB:3L3M | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [28] |
| PDB Sequence |
SKLPKPVQDL
11 IKMIFDVESM21 KKAMVEYEID31 LQKMPLGKLS41 KRQIQAAYSI51 LSEVQQAVSQ 61 GSSDSQILDL71 SNRFYTLIPH81 DFGMKKPPLL91 NNADSVQAKA101 EMLDNLLDIE 111 VAYSLLRGGS121 DDSSKDPIDV131 NYEKLKTDIK141 VVDRDSEEAE151 IIRKYVKNTH 161 ATTHNAYDLE171 VIDIFKIERE181 GECQRYKPFK191 QLHNRRLLWH201 GSRTTNFAGI 211 LSQGLRIAPP221 EAPVTGYMFG231 KGIYFADMVS241 KSANYCHTSQ251 GDPIGLILLG 261 EVALGNMYEL271 KHASHISKLP281 KGKHSVKGLG291 KTTPDPSANI301 SLDGVDVPLG 311 TGISSGVNDT321 SLLYNEYIVY331 DIAQVNLKYL341 LKLKFNFK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A92 or .A922 or .A923 or :3A92;style chemicals stick;color identity;select .A:98 or .A:101 or .A:102 or .A:105 or .A:200 or .A:201 or .A:202 or .A:226 or .A:227 or .A:228 or .A:229 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-Oxo-2-Piperidin-4-Yl-2,3-Dihydro-1h-Isoindole-4-Carboxamide | Ligand Info | |||||
| Structure Description | PARP complexed with A906894 | PDB:3L3L | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [29] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L3L or .L3L2 or .L3L3 or :3L3L;style chemicals stick;color identity;select .A:102 or .A:200 or .A:201 or .A:202 or .A:227 or .A:228 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[[4-Fluoranyl-3-[(3r)-3-Methyl-4-Propyl-Piperazin-1-Yl]carbonyl-Phenyl]methyl]quinazoline-2,4-Dione | Ligand Info | |||||
| Structure Description | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | PDB:5KPQ | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [30] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QGSDSQILDL732 SNRFYTLIPH742 DFGMKKPPLL752 NNADSVQAKA762 EMLDNLLDIE 772 VAYSLLRGGS782 DDSSKDPIDV792 NYEKLKTDIK802 VVDRDSEEAE812 IIRKYVKNTH 822 ATTHNAYDLE832 VIDIFKIERE842 GECQRYKPFK852 QLHNRRLLWH862 GSRTTNFAGI 872 LSQGLRIAPP882 EAPVTGYMFG892 KGIYFADMVS902 KSANYCHTSQ912 GDPIGLILLG 922 EVALGNMYEL932 KHASHISKLP942 KGKHSVKGLG952 KTTPDPSANI962 SLDGVDVPLG 972 TGISSGVNDT982 SLLYNEYIVY992 DIAQVNLKYL1002 LKLKFNFKT
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6X2 or .6X22 or .6X23 or :36X2;style chemicals stick;color identity;select .A:710 or .A:766 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:877 or .A:878 or .A:879 or .A:880 or .A:881 or .A:889 or .A:892 or .A:894 or .A:895 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR710
4.945
ASP766
3.573
LEU769
3.602
ASP770
4.089
TRP861
3.963
HIS862
3.355
GLY863
2.759
SER864
4.983
LEU877
4.363
ARG878
3.142
ILE879
4.343
ALA880
4.498
|
|||||
| Ligand Name: 2-{3-[4-(4-Fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]propyl}-8-methyl-4(3H)-quinazolinone | Ligand Info | |||||
| Structure Description | Crystal structure of catalytic domain of human poly(ADP-ribose) polymerase with a novel inhibitor | PDB:1UK0 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [31] |
| PDB Sequence |
KSKLPKPVQD
10 LIKMIFDVES20 MKKAMVEYEI30 DLQKMPLGKL40 SKRQIQAAYS50 ILSEVQQAVS 60 QGSSDSQILD70 LSNRFYTLIP80 HDFGMKKPPL90 LNNADSVQAK100 VEMLDNLLDI 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FRM or .FRM2 or .FRM3 or :3FRM;style chemicals stick;color identity;select .A:49 or .A:105 or .A:106 or .A:108 or .A:109 or .A:200 or .A:201 or .A:202 or .A:203 or .A:207 or .A:217 or .A:218 or .A:219 or .A:235 or .A:236 or .A:237 or .A:242 or .A:243 or .A:246 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR49
4.591
ASP105
3.096
ASN106
4.028
LEU108
3.472
ASP109
3.607
TRP200
4.205
HIS201
3.160
GLY202
2.496
SER203
3.541
ASN207
3.314
|
|||||
| Ligand Name: 5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione | Ligand Info | |||||
| Structure Description | Crystal structure of human poly(ADP-ribose) polymerase complexed with a potent inhibitor | PDB:1UK1 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [32] |
| PDB Sequence |
KSKLPKPVQD
671 LIKMIFDVES681 MKKAMVEYEI691 DLQKMPLGKL701 SKRQIQAAYS711 ILSEVQQAVS 721 QGSSDSQILD731 LSNRFYTLIP741 HDFGMKKPPL751 LNNADSVQAK761 VEMLDNLLDI 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FRQ or .FRQ2 or .FRQ3 or :3FRQ;style chemicals stick;color identity;select .A:766 or .A:769 or .A:770 or .A:861 or .A:862 or .A:863 or .A:864 or .A:878 or .A:879 or .A:880 or .A:881 or .A:889 or .A:894 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP766
3.569
LEU769
3.384
ASP770
3.819
TRP861
3.503
HIS862
3.314
GLY863
2.747
SER864
4.964
ARG878
3.653
ILE879
3.629
ALA880
3.599
|
|||||
| Ligand Name: 3-Hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human PARP-1 ART domain bound inhibitor UTT63 | PDB:6NRH | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [33] |
| PDB Sequence |
KSKLPKPVQD
773 LIKMIFGDPI790 DVNYEKLKTD800 IKVVDRDSEE810 AEIIRKYVKN820 THATTHNAYD 830 LEVIDIFKIE840 REGECQRYKP850 FKQLHNRRLL860 WHGSRTTNFA870 GILSQGLRIA 880 PPEAPVTGYM890 FGKGIYFADM900 VSKSANYCHT910 SQGDPIGLIL920 LGEVALGNMY 930 ELKHASHISK940 LPKGKHSVKG950 LGKTTPDPSA960 NISLDGVDVP970 LGTGISSGVN 980 DTSLLYNEYI990 VYDIAQVNLK1000 YLLKLKFNFK1010
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KYP or .KYP2 or .KYP3 or :3KYP;style chemicals stick;color identity;select .A:861 or .A:862 or .A:863 or .A:864 or .A:868 or .A:872 or .A:878 or .A:887 or .A:888 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (2Z)-2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT93 | PDB:6NRJ | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [33] |
| PDB Sequence |
KSKLPKPVQD
773 LIKMIFGDPI790 DVNYEKLKTD800 IKVVDRDSEE810 AEIIRKYVKN820 THATTHNAYD 830 LEVIDIFKIE840 REGECQRYKP850 FKQLHNRRLL860 WHGSRTTNFA870 GILSQGLRIA 880 PPEAPVTGYM890 FGKGIYFADM900 VSKSANYCHT910 SQGDPIGLIL920 LGEVALGNMY 930 ELKHASHISK940 LPKGKHSVKG950 LGKTTPDPSA960 NISLDGVDVP970 LGTGISSGVN 980 DTSLLYNEYI990 VYDIAQVNLK1000 YLLKLKFNFK1010
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KYJ or .KYJ2 or .KYJ3 or :3KYJ;style chemicals stick;color identity;select .A:861 or .A:862 or .A:863 or .A:878 or .A:879 or .A:880 or .A:881 or .A:884 or .A:885 or .A:887 or .A:888 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT57 | PDB:6NRG | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [33] |
| PDB Sequence |
KSKLPKPVQD
773 LIKMIFGDPI790 DVNYEKLKTD800 IKVVDRDSEE810 AEIIRKYVKN820 THATTHNAYD 830 LEVIDIFKIE840 REGECQRYKP850 FKQLHNRRLL860 WHGSRTTNFA870 GILSQGLRIA 880 PPEAPVTGYM890 FGKGIYFADM900 VSKSANYCHT910 SQGDPIGLIL920 LGEVALGNMY 930 ELKHASHISK940 LPKGKHSVKG950 LGKTTPDPSA960 NISLDGVDVP970 LGTGISSGVN 980 DTSLLYNEYI990 VYDIAQVNLK1000 YLLKLKFNFK1010
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KYY or .KYY2 or .KYY3 or :3KYY;style chemicals stick;color identity;select .A:861 or .A:862 or .A:863 or .A:865 or .A:868 or .A:887 or .A:888 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of human PARP-1 ART domain bound to inhibitor UKTT-15 | PDB:6NTU | ||||
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L1S or .L1S2 or .L1S3 or :3L1S;style chemicals stick;color identity;select .A:861 or .A:862 or .A:863 or .A:887 or .A:888 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT103 | PDB:6NRF | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [33] |
| PDB Sequence |
KSKLPKPVQD
773 LIKMIFGDPI790 DVNYEKLKTD800 IKVVDRDSEE810 AEIIRKYVKN820 THATTHNAYD 830 LEVIDIFKIE840 REGECQRYKP850 FKQLHNRRLL860 WHGSRTTNFA870 GILSQGLRIA 880 PPEAPVTGYM890 FGKGIYFADM900 VSKSANYCHT910 SQGDPIGLIL920 LGEVALGNMY 930 ELKHASHISK940 LPKGKHSVKG950 LGKTTPDPSA960 NISLDGVDVP970 LGTGISSGVN 980 DTSLLYNEYI990 VYDIAQVNLK1000 YLLKLKFNFK1010
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KYV or .KYV2 or .KYV3 or :3KYV;style chemicals stick;color identity;select .A:861 or .A:862 or .A:863 or .A:864 or .A:868 or .A:871 or .A:872 or .A:878 or .A:887 or .A:888 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2Z)-2-[[4-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT83 | PDB:6NRI | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [33] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KYM or .KYM2 or .KYM3 or :3KYM;style chemicals stick;color identity;select .A:861 or .A:862 or .A:863 or .A:865 or .A:868 or .A:888 or .A:889 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:909 or .A:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Benzamide adenine nucleotide | Ligand Info | |||||
| Structure Description | Human PARP-1 bound to NAD+ analog benzamide adenine dinucleotide (BAD) | PDB:6BHV | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [34] |
| PDB Sequence |
SKLPKPVQDL
774 IKMIFGPIDV792 NYEKLKTDIK802 VVDRDSEEAE812 IIRKYVKNTH822 ATTHNAYDLE 832 VIDIFKIERE842 GECQRYKPFK852 QLHNRRLLWH862 GSRTTNFAGI872 LSQGLRIAPP 882 EAPVTGYMFG892 KGIYFADMVS902 KSANYCHTSQ912 GDPIGLILLG922 EVALGNMYEL 932 KHASHISKLP942 KGKHSVKGLG952 KTTPDPSANI962 SLDGVDVPLG972 TGISSGVNDT 982 SLLYNEYIVY992 DIAQVNLKYL1002 LKLKFNFK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQV or .DQV2 or .DQV3 or :3DQV;style chemicals stick;color identity;select .A:861 or .A:862 or .A:863 or .A:864 or .A:868 or .A:871 or .A:872 or .A:875 or .A:876 or .A:877 or .A:878 or .A:880 or .A:888 or .A:889 or .A:890 or .A:894 or .A:896 or .A:897 or .A:898 or .A:903 or .A:904 or .A:907 or .A:988; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP861
4.067
HIS862
2.662
GLY863
2.885
SER864
2.949
ASN868
3.630
GLY871
3.403
ILE872
3.475
GLN875
3.716
GLY876
2.827
LEU877
3.526
ARG878
2.884
ALA880
3.370
|
|||||
| Ligand Name: Benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of HPF1/PARP1 complex | PDB:6M3I | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [35] |
| PDB Sequence |
SKLPKPVQDL
672 IKMIFDPIDV792 NYEKLKTDIK802 VVDRDSEEAE812 IIRKYVKNTH822 ATTHNAYDLE 832 VIDIFKIERE842 GECQRYKPFK852 QLHNRRLLWH862 GSRTTNFAGI872 LSQGLRIAYM 890 FGKGIYFADM900 VSKSANYCHT910 SQGDPIGLIL920 LGEVALGNMY930 ELKHASHISK 940 LPKGKHSVKG950 LGKTTPDPSA960 NISLDGVDVP970 LGTGISSGVN980 DTSLLYNEYI 990 VYDIAQVNLK1000 YLLKLKFNFK1010 TSLW
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UNU or .UNU2 or .UNU3 or :3UNU;style chemicals stick;color identity;select .B:861 or .B:862 or .B:863 or .B:889 or .B:896 or .B:897 or .B:898 or .B:903 or .B:904 or .B:907 or .B:988; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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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. | ||||
| REF 2 | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1. J Biol Chem. 2021 Jan-Jun;296:100251. | ||||
| REF 3 | 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 4 | Discovery of Pamiparib (BGB-290), a Potent and Selective Poly (ADP-ribose) Polymerase (PARP) Inhibitor in Clinical Development. J Med Chem. 2020 Dec 24;63(24):15541-15563. | ||||
| REF 5 | Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors. J Med Chem. 2017 Feb 23;60(4):1262-1271. | ||||
| REF 6 | PARP complexed with A620223 | ||||
| REF 7 | Discovery of quinazolinone and quinoxaline derivatives as potent and selective poly(ADP-ribose) polymerase-1/2 inhibitors. FEBS Lett. 2005 Feb 28;579(6):1389-93. | ||||
| REF 8 | Discovery and structure-activity relationship of novel 2,3-dihydrobenzofuran-7-carboxamide and 2,3-dihydrobenzofuran-3(2H)-one-7-carboxamide derivatives as poly(ADP-ribose)polymerase-1 inhibitors. J Med Chem. 2014 Jul 10;57(13):5579-601. | ||||
| REF 9 | Discovery of 2-[1-(4,4-Difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide (NMS-P118): A Potent, Orally Available, and Highly Selective PARP-1 Inhibitor for Cancer Therapy. J Med Chem. 2015 Sep 10;58(17):6875-98. | ||||
| REF 10 | Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527 | ||||
| REF 11 | PARP inhibitor with selectivity toward ADP-ribosyltransferase ARTD3/PARP3. ACS Chem Biol. 2013 Aug 16;8(8):1698-703. | ||||
| REF 12 | Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors. Eur J Med Chem. 2018 Feb 10;145:389-403. | ||||
| REF 13 | Design, synthesis, and biological evaluation of a series of benzo[de][1,7]naphthyridin-7(8H)-ones bearing a functionalized longer chain appendage as novel PARP1 inhibitors. J Med Chem. 2013 Apr 11;56(7):2885-903. | ||||
| REF 14 | From PARP1 to TNKS2 Inhibition: A Structure-Based Approach. ACS Med Chem Lett. 2020 Feb 3;11(5):862-868. | ||||
| REF 15 | Discovery of novel benzo[b][1,4]oxazin-3(4H)-ones as poly(ADP-ribose)polymerase inhibitors. Bioorg Med Chem Lett. 2013 Aug 15;23(16):4501-5. | ||||
| REF 16 | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}-N-methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J Med Chem. 2021 Oct 14;64(19):14498-14512. | ||||
| REF 17 | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | ||||
| REF 18 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | ||||
| REF 19 | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor | ||||
| REF 20 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | ||||
| REF 21 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | ||||
| REF 22 | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | ||||
| REF 23 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | ||||
| REF 24 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | ||||
| REF 25 | Synthesis and SAR of novel tricyclic quinoxalinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1). Bioorg Med Chem Lett. 2009 Aug 1;19(15):4050-4. | ||||
| REF 26 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | ||||
| REF 27 | PARP complexed with A861696 | ||||
| REF 28 | Optimization of phenyl-substituted benzimidazole carboxamide poly(ADP-ribose) polymerase inhibitors: identification of (S)-2-(2-fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzimidazole-4-carboxamide (A-966492), a highly potent and efficacious inhibitor. J Med Chem. 2010 Apr 22;53(8):3142-53. | ||||
| REF 29 | Discovery and SAR of substituted 3-oxoisoindoline-4-carboxamides as potent inhibitors of poly(ADP-ribose) polymerase (PARP) for the treatment of cancer. Bioorg Med Chem Lett. 2010 Feb 1;20(3):1023-6. | ||||
| REF 30 | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | ||||
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| REF 32 | Rational approaches to discovery of orally active and brain-penetrable quinazolinone inhibitors of poly(ADP-ribose)polymerase. J Med Chem. 2004 Aug 12;47(17):4151-4. | ||||
| REF 33 | Design and Synthesis of Poly(ADP-ribose) Polymerase Inhibitors: Impact of Adenosine Pocket-Binding Motif Appendage to the 3-Oxo-2,3-dihydrobenzofuran-7-carboxamide on Potency and Selectivity. J Med Chem. 2019 Jun 13;62(11):5330-5357. | ||||
| REF 34 | NAD(+) analog reveals PARP-1 substrate-blocking mechanism and allosteric communication from catalytic center to DNA-binding domains. Nat Commun. 2018 Feb 27;9(1):844. | ||||
| REF 35 | HPF1 remodels the active site of PARP1 to enable the serine ADP-ribosylation of histones. Nat Commun. 2021 Feb 15;12(1):1028. | ||||
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