2024-12-14_00000341
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ligand
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9AWX
Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 1-(1-(imidazo[1,5-a]pyrazin-8-yl)azetidin-3-yl)-3-(2-(6-methyl-4-(3-methyl-3-phenylpyrrolidin-1-yl)-2-oxopyridin-1(2H)-yl)ethyl)urea;
X-ray diffraction 1.81Å
Protein #1
216 residues (100% resolved)
Raw Sequence ...
QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
Canonical Sequence ...
QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
Non polymer #2
A1AHP
InChI=1S/C29H34N8O2/c1-21-14-24(34-11-8-29(2,19-34)22-6-4-3-5-7-22)15-26(38)37(21)13-10-32-28(39)33-23-17-36(18-23)27-25-16-30-20-35(25)12-9-31-27/h3-7,9,12,14-16,20,23H,8,10-11,13,17-19H2,1-2H3,(H2,32,33,39)/t29-/m0/s1
InChI=1S/C29H34N8O2/c1-21-14-24(34-11-8-29(2,19-34)22-6-4-3-5-7-22)15-26(38)37(21)13-10-32-28(39)33-23-17-36(18-23)27-25-16-30-20-35(25)12-9-31-27/h3-7,9,12,14-16,20,23H,8,10-11,13,17-19H2,1-2H3,(H2,32,33,39)/t29-/m0/s1
SMILES: CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3c4cncn4ccn3)N5CC[C@](C5)(C)c6ccccc6
CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3c4cncn4ccn3)N5CC[C@](C5)(C)c6ccccc6
Non polymer #3
PO4
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
SMILES: [O-]P(=O)([O-])[O-]
[O-]P(=O)([O-])[O-]
Biounit #1
homo-dimer
Download coordinates
Biounit #2
homo-dimer
Download coordinates
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Model
Reference
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