2024-03-23_00000240
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ligand
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8U4W
The crystal structure of a helical domain deleted PARP1 in complex with isoindolinone based inhibitor.;
X-ray diffraction 3.02Å
Protein #1
250 residues (94% resolved)
Raw Sequence ...
STKSKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAHDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
Canonical Sequence ...
STKSKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAHDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
Non polymer #2
VHU
InChI=1S/C29H28N4O5/c1-18(34)33-10-4-6-20(17-33)28(36)31-11-13-32(14-12-31)29(37)25-15-19-5-2-8-22(26(19)38-25)21-7-3-9-23-24(21)16-30-27(23)35/h2-3,5,7-9,15-16,20H,4,6,10-14,17H2,1H3/t20-/m0/s1
InChI=1S/C29H28N4O5/c1-18(34)33-10-4-6-20(17-33)28(36)31-11-13-32(14-12-31)29(37)25-15-19-5-2-8-22(26(19)38-25)21-7-3-9-23-24(21)16-30-27(23)35/h2-3,5,7-9,15-16,20H,4,6,10-14,17H2,1H3/t20-/m0/s1
SMILES: CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN(CC2)C(=O)c3cc4cccc(c4o3)c5cccc6c5C=NC6=O
CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN(CC2)C(=O)c3cc4cccc(c4o3)c5cccc6c5C=NC6=O
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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Biounit #4
monomer
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Reference
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