7JWV
 
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | 分子名称: | 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | 著者 | Hurley, T.D, Buchman, C. | | 登録日 | 2020-08-26 | | 公開日 | 2020-12-30 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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1O0D
 | | Human Thrombin complexed with a d-Phe-Pro-Arg-type Inhibitor and a C-terminal Hirudin derived exo-site inhibitor | | 分子名称: | (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID, Decapeptide Hirudin Analogue, Thrombin heavy chain, ... | | 著者 | Lange, U.E, Bauke, D, Hornberger, W, Mack, H, Seitz, W, Hoeffken, H.W. | | 登録日 | 2003-02-21 | | 公開日 | 2003-10-14 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | | 主引用文献 | D-Phe-Pro-Arg type thrombin inhibitors: unexpected selectivity by modification of the P1 moiety
Bioorg.Med.Chem.Lett., 13, 2003
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7JWS
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | 分子名称: | 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | 著者 | Hurley, T.D, Buchman, C. | | 登録日 | 2020-08-26 | | 公開日 | 2020-12-30 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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6V82
 | | Crystal structure of tryptophan synthase from Chlamydia trachomatis D/UW-3/CX | | 分子名称: | SULFATE ION, Tryptophan synthase alpha chain, Tryptophan synthase beta chain, ... | | 著者 | Michalska, K, Maltseva, N, Jedrzejczak, R, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2019-12-10 | | 公開日 | 2020-12-16 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.424 Å) | | 主引用文献 | Catalytically impaired TrpA subunit of tryptophan synthase from Chlamydia trachomatis is an allosteric regulator of TrpB.
Protein Sci., 30, 2021
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7JWU
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | 分子名称: | 1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Hurley, T.D, Buchman, C. | | 登録日 | 2020-08-26 | | 公開日 | 2020-12-30 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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4N18
 | | Crystal structure of D-isomer specific 2-hydroxyacid dehydrogenase family protein from Klebsiella pneumoniae 342 | | 分子名称: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, CITRIC ACID, D-isomer specific 2-hydroxyacid dehydrogenase family protein | | 著者 | Bacal, P, Shabalin, I.G, Cooper, D.R, Majorek, K.A, Osinski, T, Hillerich, B.S, Hammonds, J, Nawar, A, Stead, M, Chowdhury, S, Gizzi, A, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | | 登録日 | 2013-10-03 | | 公開日 | 2013-10-16 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Crystal structure of D-isomer specific 2-hydroxyacid dehydrogenase family protein from Klebsiella pneumoniae 342
To be Published
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3W2R
 | | EGFR Kinase domain T790M/L858R mutant with compound 4 | | 分子名称: | 1,2-ETHANEDIOL, 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea, Epidermal growth factor receptor | | 著者 | Sogabe, S, Kawakita, Y, Igaki, S. | | 登録日 | 2012-12-03 | | 公開日 | 2013-01-16 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structure-Based Approach for the Discovery of Pyrrolo[3,2-d]pyrimidine-Based EGFR T790M/L858R Mutant Inhibitors.
Acs Med.Chem.Lett., 4, 2013
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1RBJ
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5GGZ
 | | Crystal structure of novel inhibitor bound with Hsp90 | | 分子名称: | Heat shock protein HSP 90-alpha, [2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone | | 著者 | Chen, T.T, Li, J, Xu, Y.C. | | 登録日 | 2016-06-16 | | 公開日 | 2017-03-08 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.015 Å) | | 主引用文献 | Novel Tetrahydropyrido[4,3-d]pyrimidines as Potent Inhibitors of Chaperone Heat Shock Protein 90
J. Med. Chem., 59, 2016
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1KMV
 | | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9662), A LIPOPHILIC ANTIFOLATE | | 分子名称: | (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE, DIHYDROFOLATE REDUCTASE, DIMETHYL SULFOXIDE, ... | | 著者 | Klon, A.E, Heroux, A, Ross, L.J, Pathak, V, Johnson, C.A, Piper, J.R, Borhani, D.W. | | 登録日 | 2001-12-17 | | 公開日 | 2002-07-10 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Atomic structures of human dihydrofolate reductase complexed with NADPH and two lipophilic antifolates at 1.09 a and 1.05 a resolution.
J.Mol.Biol., 320, 2002
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4F9D
 | | Structure of Escherichia coli PgaB 42-655 in complex with nickel | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETIC ACID, CALCIUM ION, ... | | 著者 | Little, D.J, Poloczek, J, Whitney, J.C, Robinson, H, Nitz, M, Howell, P.L. | | 登録日 | 2012-05-18 | | 公開日 | 2012-07-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | The Structure and Metal Dependent Activity of Escherichia coli PgaB Provides Insight into the Partial De-N-acetylation of Poly-b-1,6-N-acetyl-D-glucosamine
J.Biol.Chem., 287, 2012
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4F9J
 | | Structure of Escherichia coli PgaB 42-655 in complex with iron | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETIC ACID, CALCIUM ION, ... | | 著者 | Little, D.J, Poloczek, J, Whitney, J.C, Robinson, H, Nitz, M, Howell, P.L. | | 登録日 | 2012-05-18 | | 公開日 | 2012-07-25 | | 最終更新日 | 2013-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.103 Å) | | 主引用文献 | The Structure and Metal Dependent Activity of Escherichia coli PgaB Provides Insight into the Partial De-N-acetylation of Poly-b-1,6-N-acetyl-D-glucosamine
J.Biol.Chem., 287, 2012
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4ORW
 | | Three-dimensional structure of the C65A-K59A double mutant of Human lipocalin-type Prostaglandin D Synthase apo-form | | 分子名称: | Prostaglandin-H2 D-isomerase | | 著者 | Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L. | | 登録日 | 2014-02-12 | | 公開日 | 2014-08-06 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.664 Å) | | 主引用文献 | High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
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4DZ1
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3Q45
 | | Crystal structure of Dipeptide Epimerase from Cytophaga hutchinsonii complexed with Mg and dipeptide D-Ala-L-Val | | 分子名称: | D-ALANINE, MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme family; possible chloromuconate cycloisomerase, ... | | 著者 | Lukk, T, Gerlt, J.A, Nair, S.K. | | 登録日 | 2010-12-22 | | 公開日 | 2011-02-16 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Homology models guide discovery of diverse enzyme specificities among dipeptide epimerases in the enolase superfamily.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4G2I
 | | Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor | | 分子名称: | (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol, Vitamin D3 receptor | | 著者 | Ciesielski, F, Sato, Y, Moras, D, Rochel, N. | | 登録日 | 2012-07-12 | | 公開日 | 2012-09-26 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
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1F4P
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4ORS
 | | Three-dimensional structure of the C65A mutant of Human lipocalin-type Prostaglandin D Synthase apo-form | | 分子名称: | Prostaglandin-H2 D-isomerase, SULFATE ION | | 著者 | Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L. | | 登録日 | 2014-02-12 | | 公開日 | 2014-08-06 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
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4ORU
 | | Three-dimensional structure of the C65A mutant of Human lipocalin-type Prostaglandin D Synthase holo-form second space group | | 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, Prostaglandin-H2 D-isomerase | | 著者 | Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L. | | 登録日 | 2014-02-12 | | 公開日 | 2014-08-06 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
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1JUT
 | | E. coli Thymidylate Synthase Bound to dUMP and LY338529, A Pyrrolo(2,3-d)pyrimidine-based Antifolate | | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID, THYMIDYLATE SYNTHASE | | 著者 | Sayre, P.H, Finer-Moore, J.S, Fritz, T.A, Biermann, D, Gates, S.B, MacKellar, W.C, Patel, V.F, Stroud, R.M. | | 登録日 | 2001-08-27 | | 公開日 | 2001-09-19 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
J.Mol.Biol., 313, 2001
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6GT6
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8IDN
 | | Cryo-EM structure of RBD/E77-Fab complex | | 分子名称: | E77 Fab heavy chain, E77 Fab light chain, Spike protein S1, ... | | 著者 | Lu, D.F, Zhang, Z.C. | | 登録日 | 2023-02-13 | | 公開日 | 2023-06-21 | | 最終更新日 | 2023-08-16 | | 実験手法 | ELECTRON MICROSCOPY (3.35 Å) | | 主引用文献 | The structure of the RBD-E77 Fab complex reveals neutralization and immune escape of SARS-CoV-2.
Acta Crystallogr D Struct Biol, 79, 2023
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122D
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123D
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6U1K
 | | Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, carbonate, D-alanine-D-alanine, Mg2+ and K+ | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, CARBONATE ION, D-ALANINE, ... | | 著者 | Pederick, J.L, Bruning, J.B. | | 登録日 | 2019-08-15 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | d-Alanine-d-alanine ligase as a model for the activation of ATP-grasp enzymes by monovalent cations.
J.Biol.Chem., 295, 2020
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