7KGY
 
 | | Beta-glucuronidase from Faecalibacterium prausnitzii bound to the inhibitor UNC10201652-glucuronide | | 分子名称: | 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline, Beta-glucuronidase, GLYCEROL | | 著者 | Simpson, J.B, Redinbo, M.R. | | 登録日 | 2020-10-19 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Microbial enzymes induce colitis by reactivating triclosan in the mouse gastrointestinal tract.
Nat Commun, 13, 2022
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7CHT
 | | Crystal structure of TTK kinase domain in complex with compound 30 | | 分子名称: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK, MAGNESIUM ION | | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Ko, E.H, Choi, H.G, Son, J.B, Kim, N.D. | | 登録日 | 2020-07-06 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CHM
 | | Crystal structure of TTK kinase domain in complex with compound 8 | | 分子名称: | 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | 登録日 | 2020-07-06 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CHN
 | | Crystal structure of TTK kinase domain in complex with compound 9 | | 分子名称: | 4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | 登録日 | 2020-07-06 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CLH
 | | Crystal structure of TTK kinase domain in complex with compound 19 | | 分子名称: | 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | 登録日 | 2020-07-21 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CJA
 | | Crystal structure of TTK kinase domain in complex with compound 28 | | 分子名称: | 4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | 登録日 | 2020-07-09 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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7CIL
 | | Crystal structure of TTK kinase domain in complex with compound 7 | | 分子名称: | 4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | 著者 | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | 登録日 | 2020-07-07 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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178D
 | | CRYSTAL STRUCTURE OF A DNA DUPLEX CONTAINING 8-HYDROXYDEOXYGUANINE.ADENINE BASE-PAIRS | | 分子名称: | DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*(8OG)P*GP*CP*G)-3') | | 著者 | McAuley-Hecht, K.E, Leonard, G.A, Gibson, N.J, Thomson, J.B, Watson, W.P, Hunter, W.N, Brown, T. | | 登録日 | 1994-05-19 | | 公開日 | 1994-10-04 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Crystal structure of a DNA duplex containing 8-hydroxydeoxyguanine-adenine base pairs.
Biochemistry, 33, 1994
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6YCK
 | | Crystal structure of GcoA T296A bound to p-vanillin | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-hydroxy-3-methoxybenzaldehyde, Aromatic O-demethylase, ... | | 著者 | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | | 登録日 | 2020-03-18 | | 公開日 | 2021-02-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
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6YCL
 | | Crystal structure of GcoA T296G bound to p-vanillin | | 分子名称: | 4-hydroxy-3-methoxybenzaldehyde, Aromatic O-demethylase, cytochrome P450 subunit, ... | | 著者 | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | | 登録日 | 2020-03-18 | | 公開日 | 2021-02-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
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6YCO
 | | Crystal structure of GcoA F169S bound to o-vanillin | | 分子名称: | 2-(hydroxymethyl)-6-methoxy-phenol, Aromatic O-demethylase, cytochrome P450 subunit, ... | | 著者 | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | | 登録日 | 2020-03-18 | | 公開日 | 2021-02-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
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6YCP
 | | Crystal structure of GcoA F169V bound to o-vanillin | | 分子名称: | 2-(hydroxymethyl)-6-methoxy-phenol, Aromatic O-demethylase, cytochrome P450 subunit, ... | | 著者 | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | | 登録日 | 2020-03-18 | | 公開日 | 2021-02-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
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6YCT
 | | Crystal structure of GcoA F169A_T296S bound to p-vanillin | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-hydroxy-3-methoxybenzaldehyde, Cytochrome P450, ... | | 著者 | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | | 登録日 | 2020-03-19 | | 公開日 | 2021-02-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
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6YCN
 | | Crystal structure of GcoA F169A bound to o-vanillin | | 分子名称: | 2-(hydroxymethyl)-6-methoxy-phenol, Aromatic O-demethylase, cytochrome P450 subunit, ... | | 著者 | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | | 登録日 | 2020-03-18 | | 公開日 | 2021-02-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
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6YCI
 | | Crystal structure of GcoA T296G bound to guaiacol | | 分子名称: | Aromatic O-demethylase, cytochrome P450 subunit, Guaiacol, ... | | 著者 | Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E. | | 登録日 | 2020-03-18 | | 公開日 | 2021-02-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
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4PL4
 | | Crystal structure of murine IRE1 in complex with OICR464 inhibitor | | 分子名称: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol, ADENOSINE-5'-DIPHOSPHATE, ... | | 著者 | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | | 登録日 | 2014-05-16 | | 公開日 | 2014-09-03 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
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4PL5
 | | Crystal structure of murine IRE1 in complex with OICR573 inhibitor | | 分子名称: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol, ADENOSINE-5'-DIPHOSPHATE, ... | | 著者 | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | | 登録日 | 2014-05-16 | | 公開日 | 2014-09-03 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
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4PL3
 | | Crystal structure of murine IRE1 in complex with MKC9989 inhibitor | | 分子名称: | 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | | 登録日 | 2014-05-16 | | 公開日 | 2014-09-03 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors.
Nat Commun, 5, 2014
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2FR8
 | | Structure of transhydrogenase (dI.R127A.NAD+)2(dIII.NADP+)1 asymmetric complex | | 分子名称: | NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Brondijk, T.H, van Boxel, G.I, Mather, O.C, Quirk, P.G, White, S.A, Jackson, J.B. | | 登録日 | 2006-01-19 | | 公開日 | 2006-02-28 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | The Role of Invariant Amino Acid Residues at the Hydride Transfer Site of Proton-translocating Transhydrogenase.
J.Biol.Chem., 281, 2006
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2FRD
 | | Structure of Transhydrogenase (dI.S138A.NADH)2(dIII.NADPH)1 asymmetric complex | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | | 著者 | Brondijk, T.H, van Boxel, G.I, Mather, O.C, Quirk, P.G, White, S.A, Jackson, J.B. | | 登録日 | 2006-01-19 | | 公開日 | 2006-02-28 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | The Role of Invariant Amino Acid Residues at the Hydride Transfer Site of Proton-translocating Transhydrogenase.
J.Biol.Chem., 281, 2006
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2FSV
 | | Structure of transhydrogenase (dI.D135N.NAD+)2(dIII.E155W.NADP+)1 asymmetric complex | | 分子名称: | GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | | 著者 | Brondijk, T.H, van Boxel, G.I, Mather, O.C, Quirk, P.G, White, S.A, Jackson, J.B. | | 登録日 | 2006-01-23 | | 公開日 | 2006-02-28 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | The Role of Invariant Amino Acid Residues at the Hydride Transfer Site of Proton-translocating Transhydrogenase.
J.Biol.Chem., 281, 2006
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2OO5
 | | Structure of transhydrogenase (dI.H2NADH)2(dIII.NADP+)1 asymmetric complex | | 分子名称: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | | 著者 | Bhakta, T, Jackson, J.B. | | 登録日 | 2007-01-25 | | 公開日 | 2007-03-13 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structures of the dI(2)dIII(1) Complex of Proton-Translocating Transhydrogenase with Bound, Inactive Analogues of NADH and NADPH Reveal Active Site Geometries
Biochemistry, 46, 2007
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2OOR
 | | Structure of transhydrogenase (dI.NAD+)2(dIII.H2NADPH)1 asymmetric complex | | 分子名称: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE, GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, ... | | 著者 | Bhakta, T, Jackson, J.B. | | 登録日 | 2007-01-26 | | 公開日 | 2007-03-13 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Structures of the dI(2)dIII(1) Complex of Proton-Translocating Transhydrogenase with Bound, Inactive Analogues of NADH and NADPH Reveal Active Site Geometries
Biochemistry, 46, 2007
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1NM5
 | | R. rubrum transhydrogenase (dI.Q132N)2(dIII)1 asymmetric complex | | 分子名称: | GLYCEROL, NAD(P) transhydrogenase subunit alpha part 1, NAD(P) transhydrogenase subunit beta, ... | | 著者 | Van Boxel, G.I, Quirk, P.G, Cotton, N.P, White, S.A, Jackson, J.B. | | 登録日 | 2003-01-09 | | 公開日 | 2004-01-13 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Glutamine 132 in the NAD(H)-binding component of proton-translocating transhydrogenase tethers the nucleotides before hydride transfer.
Biochemistry, 42, 2003
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1HZZ
 | | THE ASYMMETRIC COMPLEX OF THE TWO NUCLEOTIDE-BINDING COMPONENTS (DI, DIII) OF PROTON-TRANSLOCATING TRANSHYDROGENASE | | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PROTON-TRANSLOCATING NICOTINAMIDE NUCLEOTIDE TRANSHYDROGENASE SUBUNIT PNTAA, ... | | 著者 | Cotton, N.P.J, White, S.A, Peake, S.J, McSweeney, S, Jackson, J.B. | | 登録日 | 2001-01-27 | | 公開日 | 2001-08-29 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | The crystal structure of an asymmetric complex of the two nucleotide binding components of proton-translocating transhydrogenase.
Structure, 9, 2001
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