| IL-1β (8C3U) | Test compound: fucosterol | –7.4 | VAL3, PHE46, VASL47, LYS55 PRO57, VAL58, ALA59, MET95, LYS92, LYS93, LYS94, LYS97, VAL100, ASN102, ALA115, PRO118 |
| Known inhibitor: anakinra | –6.2 | VAL3, ARG4, SER5, LEU6, ASN7, VAL41, PHE42, SER43, SER45, LEU62, LYS63, GLU64, LYS65, PRO91, SER152 |
| Known inhibitor: ustekinumab | –6.7 | ALA1, VAL3, SER45, PHE46, VAL47, GLU50, PRO57, VAL58, ALA59, PRO91, LYS92, LYS93, LYS94, MET95, VAL100 |
| Co-crystallized ligand: T9C | –10.0 | VAL3, SER45, PHE46, VAL47, GLU50, LYS55, PRO57, VAL58, ALA59, PRO91, LYS92, LYS93, LYS94, MET95, LYS97, VAL100, ASN102, ALA115 |
| TXA2 (6IIV) | Test compound: fucosterol | –6.7 | PHE30, ALA31, PHE34, CYS35, GLY77, LEU78, THR81, GLY82, VAL85, VAL86, HIS89, MET112, PHE115, GLY116, TRP258, LEU294, ARG295, THR298, GLN301 |
| Known inhibitor: BM-573 | –8.8 | PHE30, PHE34, CYS35, GLY77, LEU78, THR81, GLY82, VAL85, MET108, MET112, PHE115, SER181, TRP182, LEU291, LEU294, ARG295, THR298, TRP299, GLN301, |
| TXA2 (6IIV) | Known inhibitor: picotamide | –9.7 | PHE30, ALA31, PHE34, LEU78, THR81, VAL85, MET108, MET112, PHE115, GLY116, SER181, TRP182, TRP258, LEU291, LEU294, ARG295, ALA297, THR298, ALA299, GLN301 |
| Known inhibitor: terutroban | –11.2 | PHE30, ALA31, PHE34, CYS35, GLY77, LEU78, THR81, GLY82, VAL85, MET112, PHE115, GLY116, PRO179, SER181, TRP182, PHE184, PHE200, TRP258, LEU291, LEU294, ARG295, ALA297, THR298 |
| Co-crystallized ligand: daltroban | –9.2 | ALA31, GLY77, LEU78, THR81, VAL85, HIS89, MET112, PHE115, GLY116, PRO179, SER181, PHE184, PHE200, TRP258, LEU291, LEU294, ARG295, ALA297, THR298, GLN301 |
| IL-6 (1ALU) | Test compound: fucosterol | –6.3 | LYS66, MET67, PHE74, GLN75, SER76, GLU172, SER176, ARG179 |
| Known inhibitor: methotrexate | –4.0 | ASP26, ARG30, LEU33, GLN175, SER176, LEU178, ARG179, ARG182 |
| Known inhibitor: oxaprozin | –5.5 | ARG30, LEU33, GLN175, SER176, LEU178, ARG179, ARG182 |
| Co-crystallized ligand: tartaric acid | –3.8 | GLN175, SER176, LEU178, ARG179, ARG182 |
| COX-2 (5KIR) | Test compound: fucosterol | –4.6 | VAL89, LEU93, VAL116, ARG120, VAL349, LEU352, SER353, TYR355, PHE357, LEU359, PHE381, LEU384, TYR385, TRP387, PHE518, MET522, VAL523, GLY526, ALA527, SER530, LEU531 |
| Known inhibitor: celecoxib | –11.5 | HIS90, THR94, VAL116, ARG120, GLN192, VAL349, LEU352, SER353, GLY354, TYR355, LEU359, LEU384, TRP387, ARG513, ALA516, ILE517, PHE518, MET522, VAL523, GLY526, ALA527, SER530, LEU531, |
| Known inhibitor: aspirin | –6.5 | TYR348, VAL349, LEU352, SER353, PHE381, LEU384, TYR385, TRP387, PHE528, MET522, VAL523, GLY526, ALA527, SER530, LEU531 |
| Known inhibitor: isoxicam | –7.2 | GLN192, GLU346, ASP347, ASN350, HIS351, GLY354, SER579, PHE580, SER581, |
| Known inhibitor: ketorolac | –8.8 | VAL116, ARG120, VAL349, LEU352, SER353, TYR355, LEU359, PHE381, TRP387, PHE518, MET522, VAL523, GLY526, ALA527, SER530, LEU531 |
| Co-crystallized ligand: rofecoxib | –10.1 | HIS90, GLN192, LEU351, SER353, VAL349, LEU352, TYR355, TRP387, ARG513, ALA516, ILE517, PHE518, MET522, VAL523, GLY526, ALA527, SER530 |
| TGF-β (1PY5) | Test compound: fucosterol | –3.4 | ILE211, GLY212, VAL219, ALA230, VAL231, LYS232, PHE234, GLU245, LEU260, LEU278, SER280, ASP281, TYR282, HIS283, GLU284, GLY286, SER287, LYS337, LEU340 |
| Known inhibitor: tranilast | –7.1 | ILE211, GLY212, LYS213, GLY214, VAL219, ALA230, LYS232, LEU260, SER280, ASP281, TYR282, HIS283, GLY286, SER287, LYS337, LEU340, ALA350, ASP351 |
| Known inhibitor: imatinib mesylate | –3.1 | VAL219, LYS232, GLU245, LEU260, LEU340, ALA350, ASP351, LEU352 |
| Known inhibitor: MG-132 | 0.9 | ILE211, GLY212, LYS213, GLY214, VAL219, ALA230, VAL231, LYS232, TYR249, SER280, ASP281, TYR282, GLY286, ALA350, LEU260, HIS283, SER287, LYS337, LEU340, ASP351 |
| Co-crystallized ligand: PY1 | –7.2 | ILE211, VAL219, ALA230, VAL231, LYS232, LEU260, LEU278, SER280, ASP281, TYR282, HIS283, GLY286, LEU340, ASP351 |
| LOX-3 (1NO3) | Test compound: fucosterol | –3.1 | THR274, LEU277, GLN514, HIS518, TRP519, HIS523, ILE557, LEU560, ALA561, LEU565, VAL571, ILE572, TYR575, PHE576, GLN716, ILE765, ASP766, VAL769, ILE770, LEU773, ILE857, |
| Known inhibitor: zileuton | –2.6 | GLN514, HIS518, TRP519, HIS523, ILE557, ALA561, LEU565, VAL571, ILE572, THR575, PHE576, GLN716, ASP766, VAL769, ILE770, LEU773, ILE857 |
| LOX-3 (1NO3) | Known inhibitor: REV-5901 | 0.1 | LEU277, GLN514, LEU515, HIS518, TRP519, HIS523, ILE557, ALA561, LEU565, VAL566, VAL571, ILE572, THR575, PHE576, ILE765, ASP766, VAL769, ILE770, LEU773, ILE857, |
| Co-crystallized ligand: 4-Nitrocatechol | –4.9 | LEU277, GLN514, HIS518, TRP519, HIS523, ILE557, ASN558, ALA561, LEU565, VAL566, ILE572, LEU773, ILE857 |