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5K7K
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Design and Optimization of Biaryl Ether Aryl Sulfonamides as Selective Inhibitors of NaV1.7: Discovery of Clinical Candidate PF-05089771
分子名称: 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide, Cytochrome P450 2C9, PROTOPORPHYRIN IX CONTAINING FE
著者Swain, N, Chrencik, J.
登録日2016-05-26
公開日2017-06-07
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Clinical Candidate 4-[2-(5-Amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-1,3-thiazol-4-ylbenzenesulfonamide (PF-05089771): Design and Optimization of Diaryl Ether Aryl Sulfonamides as Selective Inhibitors of NaV1.7.
J. Med. Chem., 60, 2017
8HOU
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BU of 8hou by Molmil
Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Im-N-C4-Phe-Phe
分子名称: Bifunctional cytochrome P450/NADPH--P450 reductase, Im-N-C4-Phe-Phe, PROTOPORPHYRIN IX CONTAINING FE
著者Jiang, Y, Dong, S, Feng, Y, Cong, Z.
登録日2022-12-10
公開日2023-12-13
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Anchoring a Structurally Editable Proximal Cofactor-like Module to Construct an Artificial Dual-center Peroxygenase.
Angew.Chem.Int.Ed.Engl., 62, 2023
8HOR
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BU of 8hor by Molmil
Crystal structure of the P450 BM3 heme domain mutant F87A in complex with Im-C6-Phe(4CH3)-Tyr
分子名称: Bifunctional cytochrome P450/NADPH--P450 reductase, Im-C6-Phe(4CH3)-Tyr, PROTOPORPHYRIN IX CONTAINING FE
著者Jiang, Y, Dong, S, Feng, Y, Cong, Z.
登録日2022-12-10
公開日2023-12-13
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Anchoring a Structurally Editable Proximal Cofactor-like Module to Construct an Artificial Dual-center Peroxygenase.
Angew.Chem.Int.Ed.Engl., 62, 2023
8HOS
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BU of 8hos by Molmil
Crystal structure of the P450 BM3 heme domain mutant F87A in complex with Im-C6-Phe(4NO2)-Tyr
分子名称: Bifunctional cytochrome P450/NADPH--P450 reductase, Im-C6-Phe(4NO2)-Tyr, PROTOPORPHYRIN IX CONTAINING FE
著者Jiang, Y, Dong, S, Feng, Y, Cong, Z.
登録日2022-12-10
公開日2023-12-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Anchoring a Structurally Editable Proximal Cofactor-like Module to Construct an Artificial Dual-center Peroxygenase.
Angew.Chem.Int.Ed.Engl., 62, 2023
8HOP
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BU of 8hop by Molmil
Crystal structure of the P450 BM3 heme domain mutant F87A in complex with Im-C6-Nap-Tyr
分子名称: Bifunctional cytochrome P450/NADPH--P450 reductase, Im-C6-Nap-Tyr, PROTOPORPHYRIN IX CONTAINING FE
著者Jiang, Y, Dong, S, Feng, Y, Cong, Z.
登録日2022-12-10
公開日2023-12-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Anchoring a Structurally Editable Proximal Cofactor-like Module to Construct an Artificial Dual-center Peroxygenase.
Angew.Chem.Int.Ed.Engl., 62, 2023
8HON
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BU of 8hon by Molmil
Crystal structure of the P450 BM3 heme domain mutant F87A in complex with Im-C6-Tyr-Tyr
分子名称: Bifunctional cytochrome P450/NADPH--P450 reductase, Im-C6-Tyr-Tyr, PROTOPORPHYRIN IX CONTAINING FE
著者Jiang, Y, Dong, S, Feng, Y, Cong, Z.
登録日2022-12-10
公開日2023-12-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Anchoring a Structurally Editable Proximal Cofactor-like Module to Construct an Artificial Dual-center Peroxygenase.
Angew.Chem.Int.Ed.Engl., 62, 2023
8HOQ
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BU of 8hoq by Molmil
Crystal structure of the P450 BM3 heme domain mutant F87A in complex with Im-C6-Phe(4CF3)-Tyr
分子名称: Bifunctional cytochrome P450/NADPH--P450 reductase, Im-C6-Phe(4CF3)-Tyr, PROTOPORPHYRIN IX CONTAINING FE
著者Jiang, Y, Dong, S, Feng, Y, Cong, Z.
登録日2022-12-10
公開日2023-12-13
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Anchoring a Structurally Editable Proximal Cofactor-like Module to Construct an Artificial Dual-center Peroxygenase.
Angew.Chem.Int.Ed.Engl., 62, 2023
6TO2
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BU of 6to2 by Molmil
Crystal structure of CYP154C5 from Nocardia farcinica in complex with 5alpha-Androstan-3-one
分子名称: (5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, CHLORIDE ION, Cytochrome P450 monooxygenase, ...
著者Rodriguez, A, Kluenemann, T, Blankenfeldt, W, Schallmey, A.
登録日2019-12-11
公開日2020-11-18
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献CYP154C5 Regioselectivity in Steroid Hydroxylation Explored by Substrate Modifications and Protein Engineering*.
Chembiochem, 22, 2021
5Y5M
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BU of 5y5m by Molmil
SFX structure of cytochrome P450nor: a complete dark data without pump laser (resting state)
分子名称: NADP nitrous oxide-forming nitric oxide reductase, PROTOPORPHYRIN IX CONTAINING FE
著者Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2018-08-08
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
5Y5L
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BU of 5y5l by Molmil
Time-resolved SFX structure of cytochrome P450nor: dark-2 data in the absence of NADH (resting state)
分子名称: NADP nitrous oxide-forming nitric oxide reductase, PROTOPORPHYRIN IX CONTAINING FE
著者Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2017-12-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
5YSW
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BU of 5ysw by Molmil
Crystal Structure Analysis of Rif16 in complex with R-L
分子名称: (2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE
著者Li, F.W, Qi, F.F, Xiao, Y.L, Zhao, G.P, Li, S.Y.
登録日2017-11-15
公開日2018-07-04
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Deciphering the late steps of rifamycin biosynthesis.
Nat Commun, 9, 2018
5Y5J
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BU of 5y5j by Molmil
Time-resolved SFX structure of cytochrome P450nor: dark-2 data in the presence of NADH (resting state)
分子名称: GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, PROTOPORPHYRIN IX CONTAINING FE
著者Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2017-12-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
5Y5G
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BU of 5y5g by Molmil
Structure of cytochrome P450nor in NO-bound state: damaged by high-dose (5.7 MGy) X-ray
分子名称: GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, NITRIC OXIDE, ...
著者Tosha, T, Nomura, T, Nishida, T, Ueno, G, Murakami, H, Yamashita, K, Hirata, K, Yamamoto, M, Ago, H, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2017-12-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
5Y5K
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BU of 5y5k by Molmil
Time-resolved SFX structure of cytochrome P450nor : 20 ms after photo-irradiation of caged NO in the absence of NADH (NO-bound state), light data
分子名称: NADP nitrous oxide-forming nitric oxide reductase, NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE
著者Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M.
登録日2017-08-09
公開日2017-12-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate.
Nat Commun, 8, 2017
6A17
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BU of 6a17 by Molmil
Crystal structure of CYP90B1 in complex with brassinazole
分子名称: (2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol, CHLORIDE ION, Cytochrome P450 90B1, ...
著者Fujiyama, K, Hino, T, Kanadani, M, Mizutani, M, Nagano, S.
登録日2018-06-06
公開日2019-06-12
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.301 Å)
主引用文献Structural insights into a key step of brassinosteroid biosynthesis and its inhibition.
Nat.Plants, 5, 2019
6A15
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Structure of CYP90B1 in complex with cholesterol
分子名称: CHLORIDE ION, CHOLESTEROL, Cytochrome P450 90B1, ...
著者Fujiyama, K, Hino, T, Kanadani, M, Mizutani, M, Nagano, S.
登録日2018-06-06
公開日2019-06-12
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Structural insights into a key step of brassinosteroid biosynthesis and its inhibition.
Nat.Plants, 5, 2019
6A18
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BU of 6a18 by Molmil
Crystal structure of CYP90B1 in complex with 1,6-hexandiol
分子名称: CHLORIDE ION, Cytochrome P450 90B1, GLYCEROL, ...
著者Fujiyama, K, Hino, T, Kanadani, M, Mizutani, M, Nagano, S.
登録日2018-06-06
公開日2019-06-12
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Structural insights into a key step of brassinosteroid biosynthesis and its inhibition.
Nat.Plants, 5, 2019
6A16
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Crystal structure of CYP90B1 in complex with uniconazole
分子名称: (1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol, CHLORIDE ION, Cytochrome P450 90B1, ...
著者Fujiyama, K, Hino, T, Kanadani, M, Mizutani, M, Nagano, S.
登録日2018-06-06
公開日2019-06-12
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.998 Å)
主引用文献Structural insights into a key step of brassinosteroid biosynthesis and its inhibition.
Nat.Plants, 5, 2019
1ODO
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BU of 1odo by Molmil
1.85 A structure of CYP154A1 from Streptomyces coelicolor A3(2)
分子名称: 4-PHENYL-1H-IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 154A1
著者Podust, L.M, Kim, Y, Arase, M, Bach, H, Sherman, D.H, Lamb, D.C, Kelly, S.L, Waterman, M.R.
登録日2003-02-19
公開日2004-01-02
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Comparison of the 1.85 A Structure of Cyp154A1 from Streptomyces Coelicolor A3(2) with the Closely Related Cyp154C1 and Cyps from Antibiotic Biosynthetic Pathways.
Protein Sci., 13, 2004
4BF4
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BU of 4bf4 by Molmil
PikC D50N mutant in complex with the engineered cycloalkane substrate mimic bearing a termianl N,N-dimethylamino group
分子名称: 1.7.6 5-cyclododecyloxy-N,N-dimethyl-pentan-1-amine, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Podust, L.M.
登録日2013-03-14
公開日2014-03-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Recognition of Synthetic Substrates by P450 Pikc
To be Published
3ZPI
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BU of 3zpi by Molmil
PikC D50N mutant in P21 space group
分子名称: 1,2-ETHANEDIOL, CYTOCHROME P450 HYDROXYLASE PIKC, FORMIC ACID, ...
著者Podust, L.M.
登録日2013-02-27
公開日2014-03-19
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Recognition of Synthetic Substrates by P450 Pikc
To be Published
5WBG
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BU of 5wbg by Molmil
Crystal Structure of human Cytochrome P450 2B6 (Y226H/K262R) in complex with an analog of a drug Efavirenz
分子名称: (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, 5-cyclohexylpentan-1-ol, ...
著者Shah, M.B, Halpert, J.R.
登録日2017-06-29
公開日2018-05-02
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献Crystal Structure of CYP2B6 in Complex with an Efavirenz Analog.
Int J Mol Sci, 19, 2018
5E0E
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BU of 5e0e by Molmil
Crystal Structure of Cytochrome P450 2B37 from Desert Woodrat in complex with 4-(4-chlorophenyl)imidazole
分子名称: 4-(4-CHLOROPHENYL)IMIDAZOLE, Cytochrome P450 family 2 subfamily B, PROTOPORPHYRIN IX CONTAINING FE
著者Shah, M.B, Halpert, J.R, Stout, C.D.
登録日2015-09-28
公開日2016-02-10
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives as Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism.
Mol.Pharmacol., 89, 2016
5E58
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BU of 5e58 by Molmil
Crystal Structure Of Cytochrome P450 2B35 from Desert Woodrat Neotoma Lepida in complex with 4-(4-chlorophenyl)imidazole
分子名称: 4-(4-CHLOROPHENYL)IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 family 2 subfamily B, ...
著者Shah, M.B, Stout, C.D, Halpert, J.R.
登録日2015-10-08
公開日2016-02-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives as Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism.
Mol.Pharmacol., 89, 2016
5LIV
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BU of 5liv by Molmil
Crystal structure of myxobacterial CYP260A1
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome P450 CYP260A1,Cytochrome P450 CYP260A1, DIMETHYL SULFOXIDE, ...
著者Carius, Y, Khatri, Y, Bernhardt, R, Lancaster, C.R.D.
登録日2016-07-15
公開日2016-11-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献Structural characterization of CYP260A1 from Sorangium cellulosum to investigate the 1 alpha-hydroxylation of a mineralocorticoid.
FEBS Lett., 590, 2016

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