2025-02-22_00000405
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ligand
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9G0U
Human LTC4 synthase in complex with AZD9898;
X-ray diffraction 2.50Å
Protein #1
157 residues (95% resolved)
Raw Sequence ...
MHHHHHHGKDEVALLAAVTLLGVLLQAYFSLQVISARRAFRVSPPLTTGPPEFERVYRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARSAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTLLPWA
Canonical Sequence ...
MHHHHHHGKDEVALLAAVTLLGVLLQAYFSLQVISARRAFRVSPPLTTGPPEFERVYRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARSAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTLLPWA
Non polymer #2
A1IHJ
InChI=1S/C20H19ClF3N3O4/c1-20(2,24)8-27(14-5-11(21)12(22)6-13(14)23)15-7-25-16(18(26-15)31-3)17(28)9-4-10(9)19(29)30/h5-7,9-10H,4,8H2,1-3H3,(H,29,30)/t9-,10-/m0/s1
InChI=1S/C20H19ClF3N3O4/c1-20(2,24)8-27(14-5-11(21)12(22)6-13(14)23)15-7-25-16(18(26-15)31-3)17(28)9-4-10(9)19(29)30/h5-7,9-10H,4,8H2,1-3H3,(H,29,30)/t9-,10-/m0/s1
SMILES: CC(C)(CN(c1cc(c(cc1F)F)Cl)c2cnc(c(n2)OC)C(=O)[C@H]3C[C@@H]3C(=O)O)F
CC(C)(CN(c1cc(c(cc1F)F)Cl)c2cnc(c(n2)OC)C(=O)[C@H]3C[C@@H]3C(=O)O)F
Non polymer #3
LMT
InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1
InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1
SMILES: CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
Non polymer #4
PAM
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
SMILES: CCCCCCC=C/CCCCCCCC(=O)O
CCCCCCC=C/CCCCCCCC(=O)O
Non polymer #5
PLM
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
SMILES: CCCCCCCCCCCCCCCC(=O)O
CCCCCCCCCCCCCCCC(=O)O
Biounit #1
homo-trimer
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Model
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