2025-05-17_00000234
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ligand
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9KLB
G9a in complex with RK-133232 (compound 16g);
X-ray diffraction 1.81Å
Protein #1
283 residues (96% resolved)
Raw Sequence ...
GSNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLD
Canonical Sequence ...
GSNRAIRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARLD
Non polymer #2
A1L57
InChI=1S/C26H27N5O3/c1-2-34-24-12-10-22(17-28-24)30-26(33)23(11-5-18-3-4-18)31-25(32)19-6-8-20(9-7-19)29-21-13-15-27-16-14-21/h5-18,23H,2-4H2,1H3,(H,27,29)(H,30,33)(H,31,32)/b11-5+/t23-/m0/s1
InChI=1S/C26H27N5O3/c1-2-34-24-12-10-22(17-28-24)30-26(33)23(11-5-18-3-4-18)31-25(32)19-6-8-20(9-7-19)29-21-13-15-27-16-14-21/h5-18,23H,2-4H2,1H3,(H,27,29)(H,30,33)(H,31,32)/b11-5+/t23-/m0/s1
SMILES: CCOc1ccc(cn1)NC(=O)[C@H](/C=C/C2CC2)NC(=O)c3ccc(cc3)Nc4ccncc4
CCOc1ccc(cn1)NC(=O)[C@H](/C=C/C2CC2)NC(=O)c3ccc(cc3)Nc4ccncc4
Non polymer #3
SFG
InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
Non polymer #4
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
homo-dimer
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Model
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