2026-10-24_00000001
|
ligand
|
10BX
Structure of PTDSS2 in complex with NBD-PA;
Electron microscopy 2.80Å
Protein #1
498 residues (71% resolved)
Raw Sequence ...
MRRGDRRGPGGLRPGSPLPAGKASLEEPPDGVPSGPAPGPGRRSTESEVYDDGTNTFFWRAHTLTVLCILTCVLGYVTLLEETPRDTAYNTKRGIVASILVFLCFGVTQAKDGPFSRPHPAYWRFWLCVSVVYELFLIFILFQTVQDGRQFLKYVDPRLGVPLPERDYGGNCLIYDADNESDPFHNVWDKLDGFVPAHFLGWYLKTLMIRDWWMCMIVSVMFEFLEYSLEHQLPNFSECWWDHWIMDVLVCNGLGIYCGMKTLEWLSLKTYKWQGLWNIPTYKGKMKRIVFQFTPYSWVRFEWKPASSLRRWLAVCGIILVFLLAELNTFYLKFVLWLPPEHYLVLLRLVFFVNVGGVAMREIYDFMDDPKLHKKLGQQAWLVAAITATELLIVVKYDPHTLTLSLPFYIAQCWVLGSVLLLTWTAWRFFLRDITLRYKETRRQKQQSRGDQGRAVGSMDGHPLGPDDPLPRPDDPLPGPDNPQGPGEAEMEGVPALN
Canonical Sequence ...
MRRGDRRGPGGLRPGSPLPAGKASLEEPPDGVPSGPAPGPGRRSTESEVYDDGTNTFFWRAHTLTVLCILTCVLGYVTLLEETPRDTAYNTKRGIVASILVFLCFGVTQAKDGPFSRPHPAYWRFWLCVSVVYELFLIFILFQTVQDGRQFLKYVDPRLGVPLPERDYGGNCLIYDADNESDPFHNVWDKLDGFVPAHFLGWYLKTLMIRDWWMCMIVSVMFEFLEYSLEHQLPNFSECWWDHWIMDVLVCNGLGIYCGMKTLEWLSLKTYKWQGLWNIPTYKGKMKRIVFQFTPYSWVRFEWKPASSLRRWLAVCGIILVFLLAELNTFYLKFVLWLPPEHYLVLLRLVFFVNVGGVAMREIYDFMDDPKLHKKLGQQAWLVAAITATELLIVVKYDPHTLTLSLPFYIAQCWVLGSVLLLTWTAWRFFLRDITLRYKETRRQKQQSRGDQGRAVGSMDGHPLGPDDPLPRPDDPLPGPDNPQGPGEAEMEGVPALN
Non polymer #2
A1C41
InChI=1S/C29H47N4O11P/c1-2-3-4-5-6-7-8-9-10-11-13-16-26(34)41-21-23(22-42-45(38,39)40)43-27(35)17-14-12-15-20-30-24-18-19-25(33(36)37)29-28(24)31-44-32-29/h18-19,23,30H,2-17,20-22H2,1H3,(H2,38,39,40)/t23-/m1/s1
InChI=1S/C29H47N4O11P/c1-2-3-4-5-6-7-8-9-10-11-13-16-26(34)41-21-23(22-42-45(38,39)40)43-27(35)17-14-12-15-20-30-24-18-19-25(33(36)37)29-28(24)31-44-32-29/h18-19,23,30H,2-17,20-22H2,1H3,(H2,38,39,40)/t23-/m1/s1
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCNc1ccc(c2c1non2)[N+](=O)[O-]
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCNc1ccc(c2c1non2)[N+](=O)[O-]
Non polymer #3
C14
InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
SMILES: CCCCCCCCCCCCCC
CCCCCCCCCCCCCC
Non polymer #4
CA
InChI=1S/Ca/q+2
InChI=1S/Ca/q+2
SMILES: [Ca+2]
[Ca+2]
Non polymer #5
CLR
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Non polymer #6
POV
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m0/s1
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
Biounit #1
homo-dimer
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Model
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