3ZLW
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![BU of 3zlw by Molmil](/molmil-images/mine/3zlw) | Crystal structure of MEK1 in complex with fragment 3 | 分子名称: | (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 MAPK/ERK KINASE 1, MEK 1, ... | 著者 | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | 登録日 | 2013-02-04 | 公開日 | 2013-05-22 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
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3ZLX
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![BU of 3zlx by Molmil](/molmil-images/mine/3zlx) | Crystal structure of MEK1 in complex with fragment 18 | 分子名称: | 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 | 著者 | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | 登録日 | 2013-02-04 | 公開日 | 2013-05-22 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
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3ZLS
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![BU of 3zls by Molmil](/molmil-images/mine/3zls) | Crystal structure of MEK1 in complex with fragment 6 | 分子名称: | 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, SODIUM ION | 著者 | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | 登録日 | 2013-02-04 | 公開日 | 2013-05-22 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
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3ZM4
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![BU of 3zm4 by Molmil](/molmil-images/mine/3zm4) | Crystal structure of MEK1 in complex with fragment 1 | 分子名称: | 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 | 著者 | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | 登録日 | 2013-02-05 | 公開日 | 2013-05-22 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
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3ZLY
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![BU of 3zly by Molmil](/molmil-images/mine/3zly) | Crystal structure of MEK1 in complex with fragment 8 | 分子名称: | 3-AMINO-1H-INDAZOLE-4-CARBONITRILE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, SODIUM ION | 著者 | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | 登録日 | 2013-02-04 | 公開日 | 2013-05-22 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
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2VBF
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![BU of 2vbf by Molmil](/molmil-images/mine/2vbf) | The holostructure of the branched-chain keto acid decarboxylase (KdcA) from Lactococcus lactis | 分子名称: | BRANCHED-CHAIN ALPHA-KETOACID DECARBOXYLASE, MAGNESIUM ION, THIAMINE DIPHOSPHATE | 著者 | Berthold, C.L, Gocke, D, Wood, M.D, Leeper, F, Pohl, M, Schneider, G. | 登録日 | 2007-09-12 | 公開日 | 2007-12-18 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Crystal Structure of the Branched-Chain Keto Acid Decarboxylase (Kdca) from Lactococcus Lactis Provides Insights Into the Structural Basis for the Chemo- and Enantioselective Carboligation Reaction Acta Crystallogr.,Sect.D, 63, 2007
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2VBG
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![BU of 2vbg by Molmil](/molmil-images/mine/2vbg) | The complex structure of the branched-chain keto acid decarboxylase (KdcA) from Lactococcus lactis with 2R-1-hydroxyethyl-deazaThDP | 分子名称: | 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE, BRANCHED-CHAIN ALPHA-KETOACID DECARBOXYLASE, MAGNESIUM ION | 著者 | Berthold, C.L, Gocke, D, Wood, M.D, Leeper, F, Pohl, M, Schneider, G. | 登録日 | 2007-09-12 | 公開日 | 2007-11-27 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal Structure of the Branched-Chain Keto Acid Decarboxylase (Kdca) from Lactococcus Lactis Provides Insights Into the Structural Basis for the Chemo- and Enantioselective Carboligation Reaction Acta Crystallogr.,Sect.D, 63, 2007
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4KXY
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![BU of 4kxy by Molmil](/molmil-images/mine/4kxy) | Human transketolase in complex with ThDP analogue (R)-2-(1,2-dihydroxyethyl)-3-deaza-ThDP | 分子名称: | 1,2-ETHANEDIOL, 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate, CALCIUM ION, ... | 著者 | Neumann, P, Luedtke, S, Erixon, K.M, Leeper, F, Kluger, R, Ficner, R, Tittmann, K. | 登録日 | 2013-05-28 | 公開日 | 2013-08-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | 主引用文献 | Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate. Nat Chem, 5, 2013
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2JI8
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![BU of 2ji8 by Molmil](/molmil-images/mine/2ji8) | X-ray structure of Oxalyl-CoA decarboxylase in complex with Formyl- CoA | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, OXALYL-COA DECARBOXYLASE, ... | 著者 | Berthold, C.L, Toyota, C.G, Moussatche, P, Wood, M.D, Leeper, F, Richards, N.G.J, Lindqvist, Y. | 登録日 | 2007-02-26 | 公開日 | 2007-07-17 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Crystallographic Snapshots of Oxalyl-Coa Decarboxylase Give Insights Into Catalysis by Nonoxidative Thdp-Dependent Decarboxylases Structure, 15, 2007
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2JI7
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![BU of 2ji7 by Molmil](/molmil-images/mine/2ji7) | X-ray structure of Oxalyl-CoA decarboxylase with covalent reaction intermediate | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,15S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17-TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-14,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC-1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM, ADENOSINE-5'-DIPHOSPHATE, ... | 著者 | Berthold, C.L, Toyota, C.G, Moussatche, P, Wood, M.D, Leeper, F, Richards, N.G.J, Lindqvist, Y. | 登録日 | 2007-02-26 | 公開日 | 2007-07-17 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Crystallographic Snapshots of Oxalyl-Coa Decarboxylase Give Insights Into Catalysis by Nonoxidative Thdp-Dependent Decarboxylases Structure, 15, 2007
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2JIB
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![BU of 2jib by Molmil](/molmil-images/mine/2jib) | X-ray structure of Oxalyl-CoA decarboxylase in complex with coenzyme- A | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, COENZYME A, MAGNESIUM ION, ... | 著者 | Berthold, C.L, Toyota, C.G, Moussatche, P, Wood, M.D, Leeper, F, Richards, N.G.J, Lindqvist, Y. | 登録日 | 2007-02-26 | 公開日 | 2007-07-17 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystallographic Snapshots of Oxalyl-Coa Decarboxylase Give Insights Into Catalysis by Nonoxidative Thdp-Dependent Decarboxylases Structure, 15, 2007
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2JI6
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![BU of 2ji6 by Molmil](/molmil-images/mine/2ji6) | X-ray structure of Oxalyl-CoA decarboxylase in complex with 3-deaza- ThDP and oxalyl-CoA | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ... | 著者 | Berthold, C.L, Toyota, C.G, Moussatche, P, Wood, M.D, Leeper, F, Richards, N.G.J, Lindqvist, Y. | 登録日 | 2007-02-26 | 公開日 | 2007-07-17 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Crystallographic Snapshots of Oxalyl-Coa Decarboxylase Give Insights Into Catalysis by Nonoxidative Thdp-Dependent Decarboxylases Structure, 15, 2007
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2JI9
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![BU of 2ji9 by Molmil](/molmil-images/mine/2ji9) | X-ray structure of Oxalyl-CoA decarboxylase in complex with 3-deaza- ThDP | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ... | 著者 | Berthold, C.L, Toyota, C.G, Moussatche, P, Wood, M.D, Leeper, F, Richards, N.G.J, Lindqvist, Y. | 登録日 | 2007-02-26 | 公開日 | 2007-07-17 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystallographic Snapshots of Oxalyl-Coa Decarboxylase Give Insights Into Catalysis by Nonoxidative Thdp-Dependent Decarboxylases Structure, 15, 2007
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4CMH
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![BU of 4cmh by Molmil](/molmil-images/mine/4cmh) | Crystal structure of CD38 with a novel CD38-targeting antibody SAR650984 | 分子名称: | ADP-RIBOSYL CYCLASE 1, HEAVY CHAIN OF SAR650984-FAB FRAGMENT, LIGHT CHAIN OF SAR650984-FAB FRAGMENT | 著者 | Deckert, J, Wetzel, M.C, Park, P.U, Bartle, L.M, Skaletskaya, A, Goldmacher, V, Vallee, F, ZhouLiu, Q, Ferrari, P, Pouzieux, S, Lahoute, C, Dumontet, C, Plesa, A, Chiron, M, Lejeune, P, Chittenden, T, Blanc, V. | 登録日 | 2014-01-15 | 公開日 | 2014-07-16 | 最終更新日 | 2018-10-24 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | SAR650984, a novel humanized CD38-targeting antibody, demonstrates potent antitumor activity in models of multiple myeloma and other CD38+ hematologic malignancies. Clin. Cancer Res., 20, 2014
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5O0W
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![BU of 5o0w by Molmil](/molmil-images/mine/5o0w) | Crystal structure of the complex between Nb474 and Trypanosoma congolense fructose-1,6-bisphosphate aldolase | 分子名称: | Fructose-bisphosphate aldolase, GLYCEROL, Nb474 | 著者 | Pinto, J, Magez, S, Sterckx, Y. | 登録日 | 2017-05-17 | 公開日 | 2017-09-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | 主引用文献 | Structural basis for the high specificity of a Trypanosoma congolense immunoassay targeting glycosomal aldolase. PLoS Negl Trop Dis, 11, 2017
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7MCF
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![BU of 7mcf by Molmil](/molmil-images/mine/7mcf) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | 分子名称: | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4 | 著者 | Sheriff, S. | 登録日 | 2021-04-02 | 公開日 | 2021-05-26 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Development of BET inhibitors as potential treatments for cancer: A search for structural diversity. Bioorg.Med.Chem.Lett., 44, 2021
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7MCE
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![BU of 7mce by Molmil](/molmil-images/mine/7mce) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol | 分子名称: | 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol, Bromodomain-containing protein 4 | 著者 | Sheriff, S. | 登録日 | 2021-04-02 | 公開日 | 2021-09-29 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Development of BET inhibitors as potential treatments for cancer: A new carboline chemotype. Bioorg.Med.Chem.Lett., 51, 2021
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4DN5
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![BU of 4dn5 by Molmil](/molmil-images/mine/4dn5) | Crystal Structure of NF-kB-inducing Kinase (NIK) | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, MAGNESIUM ION, ... | 著者 | Min, X, Liu, J, Sudom, A, Walker, N.P, Wang, Z. | 登録日 | 2012-02-08 | 公開日 | 2012-06-27 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structure of Nuclear Factor Kappa B-inducing kinase domain reveals a constitutively active conformation J.Biol.Chem., 287, 2012
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7UZN
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![BU of 7uzn by Molmil](/molmil-images/mine/7uzn) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP | 分子名称: | 1,2-ETHANEDIOL, 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ... | 著者 | Sheriff, S. | 登録日 | 2022-05-09 | 公開日 | 2022-08-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.685 Å) | 主引用文献 | Development of BET Inhibitors as Potential Treatments for Cancer: Optimization of Pharmacokinetic Properties. Acs Med.Chem.Lett., 13, 2022
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4IDT
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![BU of 4idt by Molmil](/molmil-images/mine/4idt) | Crystal Structure of NIK with 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine (T28) | 分子名称: | 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine, Mitogen-activated protein kinase kinase kinase 14 | 著者 | Liu, J, Sudom, A, Wang, Z. | 登録日 | 2012-12-13 | 公開日 | 2013-04-17 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Inhibiting NF-KB-inducing kinase (NIK): Discovery, structure-based design, synthesis, structure activity relationship, and co-crystal structures Bioorg.Med.Chem.Lett., 23, 2013
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4IDV
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![BU of 4idv by Molmil](/molmil-images/mine/4idv) | Crystal Structure of NIK with compound 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol (13V) | 分子名称: | 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol, Mitogen-activated protein kinase kinase kinase 14 | 著者 | Liu, J, Sudom, A, Wang, Z. | 登録日 | 2012-12-13 | 公開日 | 2013-04-17 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Inhibiting NF-KB-inducing kinase (NIK): Discovery, structure-based design, synthesis, structure activity relationship, and co-crystal structures Bioorg.Med.Chem.Lett., 23, 2013
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3RWA
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![BU of 3rwa by Molmil](/molmil-images/mine/3rwa) | |
3RWT
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![BU of 3rwt by Molmil](/molmil-images/mine/3rwt) | |
8E23
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![BU of 8e23 by Molmil](/molmil-images/mine/8e23) | Human DNA polymerase theta in complex with allosteric inhibitor | 分子名称: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*CP*GP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3'), DNA (5'-D(*GP*C*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*G)-3'), ... | 著者 | Mader, P, Pau, V.P.T, Sicheri, F. | 登録日 | 2022-08-13 | 公開日 | 2022-09-28 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Identification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta. J.Med.Chem., 65, 2022
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8E24
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![BU of 8e24 by Molmil](/molmil-images/mine/8e24) | Human DNA polymerase theta in complex with allosteric inhibitor | 分子名称: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide, DNA, ... | 著者 | Mader, P, Pau, V.P.T, Sicheri, F. | 登録日 | 2022-08-13 | 公開日 | 2022-09-28 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Identification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta. J.Med.Chem., 65, 2022
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