1EXP
 
 | | BETA-1,4-GLYCANASE CEX-CD | | 分子名称: | BETA-1,4-D-GLYCANASE CEX-CD, beta-D-glucopyranose-(1-4)-2-deoxy-2-fluoro-alpha-D-glucopyranose | | 著者 | White, A, Tull, D, Johns, K.L, Withers, S.G, Rose, D.R. | | 登録日 | 1996-01-11 | | 公開日 | 1997-01-27 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystallographic observation of a covalent catalytic intermediate in a beta-glycosidase.
Nat.Struct.Biol., 3, 1996
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5HLP
 | | X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH BRD3937 | | 分子名称: | 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | 著者 | White, A, Lakshminarasimhan, D, Nadupalli, A, Suto, R.K. | | 登録日 | 2016-01-15 | | 公開日 | 2016-05-25 | | 最終更新日 | 2016-07-27 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects.
Acs Chem.Biol., 11, 2016
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6WMW
 | | GFRAL receptor bound with two antibody Fabs (3P10, 25M22) | | 分子名称: | FAB25M22 heavy chain fragment, FAB25M22 light chain, FAB3P10 heavy chain fragment, ... | | 著者 | White, A, Lakshminarasimhan, D, Olland, A, Suto, R.K. | | 登録日 | 2020-04-21 | | 公開日 | 2020-07-15 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.91 Å) | | 主引用文献 | Antibody-mediated inhibition of GDF15-GFRAL activity reverses cancer cachexia in mice.
Nat Med, 26, 2020
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6VQN
 | | Co-crystal structure of human PD-L1 complexed with Compound A | | 分子名称: | N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide), Programmed cell death 1 ligand 1 | | 著者 | White, A, Lakshminarasimhan, D, Leo, C, Suto, R.K. | | 登録日 | 2020-02-05 | | 公開日 | 2021-01-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | Checkpoint inhibition through small molecule-induced internalization of programmed death-ligand 1.
Nat Commun, 12, 2021
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5DW2
 | | X-ray crystal structure of human BRD4(BD1) in complex with RVX297 to 1.12 A resolution | | 分子名称: | 1,2-ETHANEDIOL, 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4 | | 著者 | White, A, Fontano, E, Suto, R.K. | | 登録日 | 2015-09-22 | | 公開日 | 2016-06-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Biochem.Biophys.Res.Commun., 477, 2016
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4YH3
 | | Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a) | | 分子名称: | 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4 | | 著者 | White, A, Lakshminarasimhan, D, Suto, R.K. | | 登録日 | 2015-02-26 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Bioorg.Med.Chem.Lett., 25, 2015
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5DW1
 | | X-ray crystal structure of human BRD2(BD2) in complex with RVX297 to 1.55 A resolution | | 分子名称: | 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 2, SODIUM ION | | 著者 | White, A, Fontano, E, Suto, R.K. | | 登録日 | 2015-09-22 | | 公開日 | 2016-06-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Biochem.Biophys.Res.Commun., 477, 2016
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2PZY
 | | Structure of MK2 Complexed with Compound 76 | | 分子名称: | (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE, MAP kinase-activated protein kinase 2, STAUROSPORINE | | 著者 | White, A, Wu, J.P, Wang, J, Abeywardane, A, Andersen, D, Emmanuel, M, Gautschi, E, Goldberg, D.R, Kashem, M.A, Lukas, S, Mao, W, Martin, L, Morwick, T, Moss, N, Pargellis, C, Patel, U.R, Patnaude, L, Peet, G.W, Skow, D, Snow, R.J, Ward, Y, Werneburg, B. | | 登録日 | 2007-05-18 | | 公開日 | 2007-07-31 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | The discovery of carboline analogs as potent MAPKAP-K2 inhibitors
Bioorg.Med.Chem.Lett., 17, 2007
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5HLN
 | | X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH CHIR99021 | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHIR99021, Glycogen synthase kinase-3 beta, ... | | 著者 | White, A, Lakshminarasimhan, D, Nadupalli, A, Suto, R.K. | | 登録日 | 2016-01-15 | | 公開日 | 2016-05-25 | | 最終更新日 | 2016-07-27 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects.
Acs Chem.Biol., 11, 2016
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2EXO
 | | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE BETA-1,4-GLYCANASE CEX FROM CELLULOMONAS FIMI | | 分子名称: | EXO-1,4-BETA-D-GLYCANASE | | 著者 | White, A, Withers, S.G, Gilkes, N.R, Rose, D.R. | | 登録日 | 1994-07-11 | | 公開日 | 1995-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal structure of the catalytic domain of the beta-1,4-glycanase cex from Cellulomonas fimi.
Biochemistry, 33, 1994
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2TDX
 | | DIPHTHERIA TOX REPRESSOR (C102D MUTANT) COMPLEXED WITH NICKEL | | 分子名称: | DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION | | 著者 | White, A, Ding, X, Zheng, H, Schiering, N, Ringe, D, Murphy, J.R. | | 登録日 | 1998-06-22 | | 公開日 | 1998-10-14 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex.
Nature, 394, 1998
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2OZA
 | | Structure of p38alpha complex | | 分子名称: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14 | | 著者 | White, A, Pargellis, C.A, Studts, J.M, Werneburg, B.G, Farmer II, B.T. | | 登録日 | 2007-02-25 | | 公開日 | 2007-04-03 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Molecular basis of MAPK-activated protein kinase 2:p38 assembly
Proc.Natl.Acad.Sci.Usa, 104, 2007
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1DDN
 | | DIPHTHERIA TOX REPRESSOR (C102D MUTANT)/TOX DNA OPERATOR COMPLEX | | 分子名称: | 33 BASE DNA CONTAINING TOXIN OPERATOR, DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION | | 著者 | White, A, Ding, X, Vanderspek, J.C, Murphy, J.R, Ringe, D. | | 登録日 | 1998-06-23 | | 公開日 | 1998-10-14 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex.
Nature, 394, 1998
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4MPU
 | | Human beta-tryptase co-crystal structure with (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide | | 分子名称: | (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | | 著者 | White, A, Stein, A.J, Suto, R.K. | | 登録日 | 2013-09-13 | | 公開日 | 2015-03-18 | | 最終更新日 | 2019-09-25 | | 実験手法 | X-RAY DIFFRACTION (1.649 Å) | | 主引用文献 | Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase.
Acs Med.Chem.Lett., 9, 2018
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4MPV
 | | Human beta-tryptase co-crystal structure with (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide | | 分子名称: | (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | 著者 | White, A, Stein, A.J, Suto, R. | | 登録日 | 2013-09-13 | | 公開日 | 2015-03-18 | | 最終更新日 | 2019-09-25 | | 実験手法 | X-RAY DIFFRACTION (2.305 Å) | | 主引用文献 | Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase.
Acs Med.Chem.Lett., 9, 2018
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4MPW
 | | Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | | 分子名称: | ACETATE ION, CHLORIDE ION, TRIETHYLENE GLYCOL, ... | | 著者 | White, A, Stein, A.J, Suto, R. | | 登録日 | 2013-09-13 | | 公開日 | 2015-03-18 | | 最終更新日 | 2019-09-25 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | A Novel, Nonpeptidic, Orally Active Bivalent Inhibitor of Human beta-Tryptase.
Pharmacology, 102, 2018
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4MQA
 | | Human beta-tryptase co-crystal structure with {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | | 分子名称: | SULFATE ION, TETRAETHYLENE GLYCOL, Tryptase alpha/beta-1, ... | | 著者 | White, A, Lakshminarasimhan, D, Suto, R. | | 登録日 | 2013-09-16 | | 公開日 | 2015-03-18 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Target-directed self-assembly of homodimeric drugs
To be Published
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4MPX
 | | Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, SULFATE ION, ... | | 著者 | White, A, Stein, A.J, Suto, R. | | 登録日 | 2013-09-13 | | 公開日 | 2015-03-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Target-directed self-assembly of homodimeric drugs
To be Published
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2R9M
 | | Cathepsin S complexed with Compound 15 | | 分子名称: | Cathepsin S, N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | | 著者 | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | | 登録日 | 2007-09-13 | | 公開日 | 2007-12-18 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
To be Published
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2R9O
 | | Cathepsin S complexed with Compound 8 | | 分子名称: | Cathepsin S, N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | | 著者 | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | | 登録日 | 2007-09-13 | | 公開日 | 2007-12-18 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
to be published
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2R9N
 | | Cathepsin S complexed with Compound 26 | | 分子名称: | Cathepsin S, N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | | 著者 | Ward, Y.D, Emmanuel, M.J, Thomson, D.S, Liu, W, Bekkali, Y, Frye, L.L, Girardot, M, Morwick, T, Young, E.R.R, Zindell, R, Hrapchak, M, DeTuri, M, White, A, Crane, K.M, White, D.M, Wang, Y, Hao, M.-H, Grygon, C.A, Labadia, M.E, Wildeson, J, Freeman, D, Nelson, R, Capolino, A, Peterson, J.D, Raymond, E.L, Brown, M.L, Spero, D.M. | | 登録日 | 2007-09-13 | | 公開日 | 2007-12-18 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
to be published
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6E4A
 | | Crystal structure of human BRD4(1) in complex with CN750 | | 分子名称: | 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL | | 著者 | Fontano, E, White, A, Lakshminarasimhan, D, Suto, R.K. | | 登録日 | 2018-07-17 | | 公開日 | 2018-09-12 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Discovery and lead identification of quinazoline-based BRD4 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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7TV9
 | | HUMAN COMPLEMENT COMPONENT C3B IN COMPLEX WITH APL-1030 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, APL-1030 Nanofitin, Complement C3 beta chain, ... | | 著者 | Fontano, E, Nadupalli, A, Lakshminarasimhan, D, White, A, Garlish, J, Cinier, M, Chevrel, A, Perrocheau, A, Eyerman, D, Orme, M, Kitten, O, Scheibler, L. | | 登録日 | 2022-02-04 | | 公開日 | 2022-03-30 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | Discovery of APL-1030, a Novel, High-Affinity Nanofitin Inhibitor of C3-Mediated Complement Activation.
Biomolecules, 12, 2022
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6BVY
 | | SFTI-HFRW-4 | | 分子名称: | Trypsin inhibitor 1 HFRW-4 | | 著者 | Schroeder, C.I, White, A. | | 登録日 | 2017-12-14 | | 公開日 | 2018-04-18 | | 最終更新日 | 2023-11-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1.
J. Med. Chem., 61, 2018
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5VZ3
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