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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4MC6
 | | HIV protease in complex with SA499 | | 分子名称: | 1,2-ETHANEDIOL, 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea, CHLORIDE ION, ... | | 著者 | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | 登録日 | 2013-08-21 | | 公開日 | 2014-04-02 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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4J3I
 | | X-ray crystal structure of bromodomain complex to 1.24 A resolution | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4, ... | | 著者 | Stein, A.J, White, A, Suto, R.K. | | 登録日 | 2013-02-05 | | 公開日 | 2014-01-15 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist.
Plos One, 8, 2013
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4J1P
 | | X-ray crystal structure of bromodomain 2 of human brd2 in complex with rvx208 to 1.08 A resolution | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain containing 2, ... | | 著者 | Stein, A.J, White, A, Suto, R.K. | | 登録日 | 2013-02-01 | | 公開日 | 2014-01-15 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist.
Plos One, 8, 2013
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6CZV
 | | BRD4(BD1) complexed with 2759 | | 分子名称: | 1,2-ETHANEDIOL, 1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one, Bromodomain-containing protein 4 | | 著者 | Lakshminarasimhan, D, White, A, Suto, R.K. | | 登録日 | 2018-04-09 | | 公開日 | 2018-09-26 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.
J. Med. Chem., 61, 2018
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6CZU
 | | BRD4(BD1) complexed with 3219 | | 分子名称: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one, Bromodomain-containing protein 4, ... | | 著者 | Lakshminarasimhan, D, White, A, Suto, R.K. | | 登録日 | 2018-04-09 | | 公開日 | 2018-09-26 | | 最終更新日 | 2018-10-10 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.
J. Med. Chem., 61, 2018
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5VZ3
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8TBE
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5VZ4
 | | Receptor-growth factor crystal structure at 2.20 Angstrom resolution | | 分子名称: | 1,2-ETHANEDIOL, BROMIDE ION, GDNF family receptor alpha-like, ... | | 著者 | Lakshminarasimhan, D, White, A, Suto, R.K. | | 登録日 | 2017-05-26 | | 公開日 | 2017-09-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Non-homeostatic body weight regulation through a brainstem-restricted receptor for GDF15.
Nature, 550, 2017
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5UGQ
 | | Crystal Structure of Hip1 (Rv2224c) | | 分子名称: | Carboxylesterase A | | 著者 | Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | | 登録日 | 2017-01-09 | | 公開日 | 2017-04-12 | | 最終更新日 | 2019-12-11 | | 実験手法 | X-RAY DIFFRACTION (2.609 Å) | | 主引用文献 | Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
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5UNO
 | | Crystal Structure of Hip1 (Rv2224c) | | 分子名称: | Carboxylesterase A | | 著者 | Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | | 登録日 | 2017-01-31 | | 公開日 | 2017-04-12 | | 最終更新日 | 2019-12-11 | | 実験手法 | X-RAY DIFFRACTION (2.603 Å) | | 主引用文献 | Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
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6MAU
 | | Crystal structure of human BRD4(1) in complex with CN210 (compound 19) | | 分子名称: | 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol, Bromodomain-containing protein 4, GLYCEROL | | 著者 | Nadupalli, A, Fontano, E, Connors, C.R, Chan, S.G, Olland, A.M, Lakshminarasimhan, D, White, A, Suto, R.K. | | 登録日 | 2018-08-28 | | 公開日 | 2019-04-03 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.
Bioorg. Med. Chem. Lett., 29, 2019
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5UOH
 | | Crystal Structure of Hip1 (Rv2224c) T466A mutant | | 分子名称: | Carboxylesterase A | | 著者 | Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Baikovitz, J, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | | 登録日 | 2017-01-31 | | 公開日 | 2017-04-12 | | 最終更新日 | 2019-12-11 | | 実験手法 | X-RAY DIFFRACTION (2.609 Å) | | 主引用文献 | Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c).
Biochemistry, 56, 2017
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1XR1
 | | Crystal structure of hPim-1 kinase in complex with AMP-PNP at 2.1 A Resolution | | 分子名称: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Proto-oncogene serine/threonine-protein kinase Pim-1 | | 著者 | Qian, K.C, Wang, L, Hickey, E.R, Studts, J, Barringer, K, Peng, C, Kronkaitis, A, Li, J, White, A, Mische, S, Farmer, B. | | 登録日 | 2004-10-13 | | 公開日 | 2004-11-09 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural Basis of Constitutive Activity and a Unique Nucleotide Binding Mode of Human Pim-1 Kinase.
J.Biol.Chem., 280, 2005
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1XQZ
 | | Crystal Structure of hPim-1 kinase at 2.1 A resolution | | 分子名称: | Proto-oncogene serine/threonine-protein kinase Pim-1 | | 著者 | Qian, K.C, Wang, L, Hickey, E.R, Studts, J, Barringer, K, Peng, C, Kronkaitis, A, Li, J, White, A, Mische, S, Farmer, B. | | 登録日 | 2004-10-13 | | 公開日 | 2004-11-09 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural Basis of Constitutive Activity and a Unique Nucleotide Binding Mode of Human Pim-1 Kinase.
J.Biol.Chem., 280, 2005
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6PLG
 | | Crystal structure of human PHGDH complexed with Compound 15 | | 分子名称: | (2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid, D-3-phosphoglycerate dehydrogenase, D-MALATE | | 著者 | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | | 登録日 | 2019-06-30 | | 公開日 | 2019-07-24 | | 最終更新日 | 2019-09-04 | | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | | 主引用文献 | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.
Bioorg.Med.Chem.Lett., 29, 2019
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6PLF
 | | Crystal structure of human PHGDH complexed with Compound 1 | | 分子名称: | 1,2-ETHANEDIOL, 4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid, D-3-phosphoglycerate dehydrogenase | | 著者 | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | | 登録日 | 2019-06-30 | | 公開日 | 2019-07-24 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.
Bioorg.Med.Chem.Lett., 29, 2019
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5BKM
 | | Crystal Structure of Hip1 (Rv2224c) mutant - S228DHA (dehydroalanine) | | 分子名称: | Carboxylesterase A | | 著者 | Naffin-Olivos, J.L, Daab, A, Goldfarb, N.E, Doran, M.H, Baikovitz, J, Liu, D, Sun, S, White, A, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. | | 登録日 | 2021-03-20 | | 公開日 | 2022-03-23 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.703 Å) | | 主引用文献 | Crystal Structure of Hip1 (Rv2224c) mutant - S228DHA (dehydroalanine)
To Be Published
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3TGK
 | | TRYPSINOGEN MUTANT D194N AND DELETION OF ILE 16-VAL 17 COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) | | 分子名称: | CALCIUM ION, PANCREATIC TRYPSIN INHIBITOR, SULFATE ION, ... | | 著者 | Pasternak, A, White, A, Jeffery, C.J, Medina, N, Cahoon, M, Ringe, D, Hedstrom, L. | | 登録日 | 1998-07-19 | | 公開日 | 2001-07-04 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity.
Protein Sci., 10, 2001
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1F5R
 | | RAT TRYPSINOGEN MUTANT COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR | | 分子名称: | CALCIUM ION, PANCREATIC TRYPSIN INHIBITOR, TRYPSIN II, ... | | 著者 | Pasternak, A, White, A, Cahoon, M, Ringe, D, Hedstrom, L. | | 登録日 | 2000-06-15 | | 公開日 | 2001-07-04 | | 最終更新日 | 2021-11-03 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity.
Protein Sci., 10, 2001
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2X8E
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | 分子名称: | 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | 登録日 | 2010-03-09 | | 公開日 | 2010-08-11 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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2X8I
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | 分子名称: | 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Otterbein, L, Vallentine, A, White, A. | | 登録日 | 2010-03-09 | | 公開日 | 2010-08-11 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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2X8D
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | 分子名称: | 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | 著者 | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | 登録日 | 2010-03-08 | | 公開日 | 2010-08-11 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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1F7Z
 | | RAT TRYPSINOGEN K15A COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR | | 分子名称: | CALCIUM ION, PANCREATIC TRYPSIN INHIBITOR, SULFATE ION, ... | | 著者 | Pasternak, A, White, A, Jeffery, C.J, Medina, N, Cahoon, M, Ringe, D, Hedstrom, L. | | 登録日 | 2000-06-28 | | 公開日 | 2001-07-04 | | 最終更新日 | 2021-11-03 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity.
Protein Sci., 10, 2001
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