5RSB
| PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001674697 | 分子名称: | 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Non-structural protein 3 | 著者 | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | 登録日 | 2020-09-28 | 公開日 | 2020-12-16 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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3QS0
| Crystal structure of the complex of peptidoglycan recognition protein (PGRP-S) with a bound N-acetylglucosamine in the diffusion channel at 2.5 A resolution | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, L(+)-TARTARIC ACID, ... | 著者 | Dube, D, Sharma, P, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | 登録日 | 2011-02-19 | 公開日 | 2011-03-16 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Crystal structure of the complex of peptidoglycan recognition protein (PGRP-S) with a bound N-acetylglucosamine in the diffusion channel AT 2.5 A resolution To be Published
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2CKM
| Torpedo californica acetylcholinesterase complexed with alkylene- linked bis-tacrine dimer (7 carbon linker) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMINE | 著者 | Brumshtein, B, Rydberg, E.H, Greenblatt, H.M, Wong, D.M, Shaya, D, Williams, L.D, Carlier, P.R, Pang, Y.P, Silman, I, Sussman, J.L. | 登録日 | 2006-04-20 | 公開日 | 2006-09-04 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Complexes of alkylene-linked tacrine dimers with Torpedo californica acetylcholinesterase: Binding of Bis5-tacrine produces a dramatic rearrangement in the active-site gorge. J. Med. Chem., 49, 2006
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4JLT
| Crystal structure of P450 2B4(H226Y) in complex with paroxetine | 分子名称: | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, GLYCEROL, ... | 著者 | Shah, M.B, Pascual, J, Stout, C.D, Halpert, J.R. | 登録日 | 2013-03-13 | 公開日 | 2013-06-26 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | A Structural Snapshot of CYP2B4 in Complex with Paroxetine Provides Insights into Ligand Binding and Clusters of Conformational States. J.Pharmacol.Exp.Ther., 346, 2013
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1FHD
| CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED IMIDAZOLE INHIBITOR | 分子名称: | 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, BETA-1,4-XYLANASE, beta-D-xylopyranose | 著者 | Notenboom, V, Williams, S.J, Hoos, R, Withers, S.G, Rose, D.R. | 登録日 | 2000-07-31 | 公開日 | 2000-08-23 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Detailed structural analysis of glycosidase/inhibitor interactions: complexes of Cex from Cellulomonas fimi with xylobiose-derived aza-sugars. Biochemistry, 39, 2000
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2C6N
| Structure of human somatic angiontensin-I converting enzyme N domain with lisinopril | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | 著者 | Corradi, H.R, Schwager, S.L.U, Nichinda, A, Sturrock, E.D, Acharya, K.R. | 登録日 | 2005-11-10 | 公開日 | 2006-03-15 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Crystal structure of the N domain of human somatic angiotensin I-converting enzyme provides a structural basis for domain-specific inhibitor design. J. Mol. Biol., 357, 2006
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1P33
| Pteridine reductase from Leishmania tarentolae complex with NADPH and MTX | 分子名称: | METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1 | 著者 | Zhao, H, Bray, T, Ouellette, M, Zhao, M, Ferre, R.A, Matthews, D, Whiteley, J.M, Varughese, K.I. | 登録日 | 2003-04-16 | 公開日 | 2003-09-02 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | 主引用文献 | Structure of pteridine reductase (PTR1) from Leishmania tarentolae. Acta Crystallogr.,Sect.D, 59, 2003
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4F8N
| X-ray structure of PsaA from Yersinia pestis, in complex with galactose and phosphate choline | 分子名称: | CHLORIDE ION, GUANIDINE, PHOSPHOCHOLINE, ... | 著者 | Bao, R, Esser, L, Xia, D. | 登録日 | 2012-05-17 | 公開日 | 2013-05-22 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.501 Å) | 主引用文献 | Structural basis for the specific recognition of dual receptors by the homopolymeric pH 6 antigen (Psa) fimbriae of Yersinia pestis. Proc.Natl.Acad.Sci.USA, 110, 2013
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5OP5
| Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor | 分子名称: | 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | 著者 | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | 登録日 | 2017-08-09 | 公開日 | 2017-10-25 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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3DSL
| The Three-dimensional Structure of Bothropasin, the Main Hemorrhagic Factor from Bothrops jararaca venom. | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, FUROYL-LEUCINE, ... | 著者 | Muniz, J.R.C, Ambrosio, A, Selistre-de-Araujo, H.S, Oliva, G, Garratt, R.C, Souza, D.H.F. | 登録日 | 2008-07-13 | 公開日 | 2008-10-21 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | The three-dimensional structure of bothropasin, the main hemorrhagic factor from Bothrops jararaca venom: Insights for a new classification of snake venom metalloprotease subgroups. Toxicon, 52, 2008
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2ONC
| Crystal structure of human DPP-4 | 分子名称: | 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Feng, J, Zhang, Z, Wallace, M.B, Stafford, J.A, Kaldor, S.W, Kassel, D.B, Navre, M, Shi, L, Skene, R.J, Asakawa, T, Takeuchi, K, Xu, R, Webb, D.R, Gwaltney, S.L. | 登録日 | 2007-01-23 | 公開日 | 2008-03-04 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Discovery of alogliptin: a potent, selective, bioavailable, and efficacious inhibitor of dipeptidyl peptidase IV. J.Med.Chem., 50, 2007
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1MCE
| PRINCIPLES AND PITFALLS IN DESIGNING SITE DIRECTED PEPTIDE LIGANDS | 分子名称: | Immunoglobulin lambda-1 light chain, PEPTIDE N-ACETYL-L-GLN-D-PHE-L-HIS-D-PRO-B-ALA-OH | 著者 | Edmundson, A.B, Harris, D.L, Fan, Z.-C, Guddat, L.W. | 登録日 | 1993-02-25 | 公開日 | 1994-01-31 | 最終更新日 | 2022-04-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Principles and pitfalls in designing site-directed peptide ligands. Proteins, 16, 1993
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1MCN
| PRINCIPLES AND PITFALLS IN DESIGNING SITE DIRECTED PEPTIDE LIGANDS | 分子名称: | IMMUNOGLOBULIN LAMBDA DIMER MCG (LIGHT CHAIN), PEPTIDE N-ACETYL-D-HIS-L-PRO-NH2 | 著者 | Edmundson, A.B, Harris, D.L, Fan, Z.-C, Guddat, L.W. | 登録日 | 1993-02-25 | 公開日 | 1994-01-31 | 最終更新日 | 2017-11-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Principles and pitfalls in designing site-directed peptide ligands. Proteins, 16, 1993
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1ZI9
| Crystal Structure Analysis of the dienelactone hydrolase (E36D, C123S) mutant- 1.5 A | 分子名称: | Carboxymethylenebutenolidase, GLYCEROL, SULFATE ION | 著者 | Kim, H.-K, Liu, J.-W, Carr, P.D, Ollis, D.L. | 登録日 | 2005-04-27 | 公開日 | 2005-07-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Following directed evolution with crystallography: structural changes observed in changing the substrate specificity of dienelactone hydrolase. Acta Crystallogr.,Sect.D, 61, 2005
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1ZJ4
| Crystal Structure Analysis of the dienelactone hydrolase mutant (E36D, C123S) bound with the PMS moiety of the protease inhibitor, Phenylmethylsulfonyl fluoride (PMSF)- 1.7 A | 分子名称: | Carboxymethylenebutenolidase, GLYCEROL, SULFATE ION | 著者 | Kim, H.-K, Liu, J.-W, Carr, P.D, Ollis, D.L. | 登録日 | 2005-04-28 | 公開日 | 2005-07-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Following directed evolution with crystallography: structural changes observed in changing the substrate specificity of dienelactone hydrolase. Acta Crystallogr.,Sect.D, 61, 2005
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3SI1
| Structure of glycosylated murine glutaminyl cyclase | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glutaminyl-peptide cyclotransferase, ZINC ION | 著者 | Dambe, T, Carrillo, D, Parthier, C, Stubbs, M.T. | 登録日 | 2011-06-17 | 公開日 | 2011-06-29 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Structures of Glycosylated Mammalian Glutaminyl Cyclases Reveal Conformational Variability near the Active Center. Biochemistry, 50, 2011
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4BAM
| Thrombin in complex with inhibitor | 分子名称: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | 著者 | Xue, Y, Musil, D. | 登録日 | 2012-09-14 | 公開日 | 2013-01-16 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
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1ZIX
| Crystal Structure Analysis of the dienelactone hydrolase mutant (E36D, R105H, C123S, G211D, K234N)- 1.8 A | 分子名称: | Carboxymethylenebutenolidase, GLYCEROL | 著者 | Kim, H.-K, Liu, J.-W, Carr, P.D, Ollis, D.L. | 登録日 | 2005-04-27 | 公開日 | 2005-07-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Following directed evolution with crystallography: structural changes observed in changing the substrate specificity of dienelactone hydrolase. Acta Crystallogr.,Sect.D, 61, 2005
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4BAH
| Thrombin in complex with inhibitor | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, SODIUM ION, ... | 著者 | Xue, Y, Musil, D. | 登録日 | 2012-09-14 | 公開日 | 2013-01-16 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
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4BAQ
| Thrombin in complex with inhibitor | 分子名称: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | 著者 | Xue, Y, Musil, D. | 登録日 | 2012-09-14 | 公開日 | 2013-01-16 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors. Biochemistry, 52, 2013
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2FHF
| Crystal Structure Analysis of Klebsiella pneumoniae pullulanase complexed with maltotetraose | 分子名称: | Alpha-dextrin endo-1,6-alpha-glucosidase, CALCIUM ION, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | 著者 | Mikami, B, Iwamoto, H, Katsuya, Y, Yoon, H.-J, Demirkan-Sarikaya, E, Malle, D. | 登録日 | 2005-12-23 | 公開日 | 2006-06-13 | 最終更新日 | 2022-03-09 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Crystal structure of pullulanase: evidence for parallel binding of oligosaccharides in the active site J.Mol.Biol., 359, 2006
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1OVP
| LecB (PA-LII) in complex with fructose | 分子名称: | CALCIUM ION, beta-D-fructopyranose, hypothetical protein LecB | 著者 | Loris, R, Tielker, D, Jaeger, K.-E, Wyns, L. | 登録日 | 2003-03-27 | 公開日 | 2003-09-09 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Structural Basis of Carbohydrate Recognition by the Lectin LecB from Pseudomonas aeruginosa J.MOL.BIOL., 331, 2003
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4BPG
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3PG3
| Human p38 MAP Kinase in Complex with RL182 | 分子名称: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | 著者 | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | 登録日 | 2010-10-29 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-based design and synthesis of cell active N-pyrazole, N-thiazole urea inhibitors of the MAP kinase p38alpha To be Published
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4NTW
| Structure of acid-sensing ion channel in complex with snake toxin | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acid-sensing ion channel 1, Basic phospholipase A2 homolog Tx-beta, ... | 著者 | Baconguis, I, Bohlen, C.J, Goehring, A, Julius, D, Gouaux, E. | 登録日 | 2013-12-02 | 公開日 | 2014-02-19 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | X-ray structure of Acid-sensing ion channel 1-snake toxin complex reveals open state of a na(+)-selective channel. Cell(Cambridge,Mass.), 156, 2014
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