File S1 - The Curious Case of Benzbromarone: Insight into Super-Inhibition of Cytochrome P450

Figure S1: CYP2C9 (1R9O) – Flurbiprofen. Docked flurbiprofen aligned with the crystal structure of flurbiprofen bound CYP2C9. Figure S2: CYP2C9 (1OG5) – Warfarin. Docked S-warfarin (green) aligned with the crystal structure of flurbiprofen bound CYP2C9. Figure S3: P450cam – Camphor. Aligned camphor bound P450cam crystal structure with the docked camphor. Figure S4: P450BM3- Palmitic acid. Docked palmitic acid represented in alignment with palmitate bound crystal structure of P450BM3. Figure S5: NMR (1H) spectra for MeOBzr. Figure S6: NMR (13C) spectra for MeOBzr. Figure S7: NMR (1H) spectra for MeOBzBr. Figure S8: NMR (13C) spectra for MeOBzBr. Figure S9: NMR (1H) spectra for MeOBzIr. Figure S10: NMR (13C) spectra for MeOBzIr. Table S1: In silico docking analyses of some CYPs (with known crystal structures) for diverse substrates, activators and inhibitors. (DOC)

图S1：细胞色素P450 2C9（CYP2C9，PDB编号1R9O）——氟比洛芬 (Flurbiprofen)。将对接所得的氟比洛芬与结合了氟比洛芬的CYP2C9晶体结构进行叠合。
图S2：细胞色素P450 2C9（CYP2C9，PDB编号1OG5）——华法林 (Warfarin)。将对接得到的绿色S-华法林 (S-warfarin) 与结合了氟比洛芬的CYP2C9晶体结构进行叠合。
图S3：细胞色素P450cam (P450cam)——樟脑 (Camphor)。将结合了樟脑的P450cam晶体结构与对接所得的樟脑进行叠合。
图S4：细胞色素P450BM3 (P450BM3)——棕榈酸 (Palmitic acid)。将对接得到的棕榈酸与结合了棕榈酸根 (Palmitate) 的P450BM3晶体结构进行叠合展示。
图S5：MeOBzr的氢（¹H）核磁共振波谱。
图S6：MeOBzr的碳（¹³C）核磁共振波谱。
图S7：MeOBzBr的氢（¹H）核磁共振波谱。
图S8：MeOBzBr的碳（¹³C）核磁共振波谱。
图S9：MeOBzIr的氢（¹H）核磁共振波谱。
图S10：MeOBzIr的碳（¹³C）核磁共振波谱。
表S1：针对多种底物、激活剂与抑制剂的部分具备已知晶体结构的细胞色素P450 (CYPs) 的虚拟分子对接分析。（DOC格式）