3SIE
 
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3SHZ
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | 分子名称: | 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Chen, T.T, Chen, T, Xu, Y.C. | | 登録日 | 2011-06-17 | | 公開日 | 2011-08-24 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.449 Å) | | 主引用文献 | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
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2KEM
 | | Extended structure of citidine deaminase domain of APOBEC3G | | 分子名称: | DNA dC->dU-editing enzyme APOBEC-3G, ZINC ION | | 著者 | Harjes, E, Gross, P.J, Chen, K, Lu, Y, Shindo, K, Nowarski, R, Gross, J.D, Kotler, M, Harris, R.S, Matsuo, H. | | 登録日 | 2009-01-30 | | 公開日 | 2009-06-02 | | 最終更新日 | 2024-05-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | An extended structure of the APOBEC3G catalytic domain suggests a unique holoenzyme model
J.Mol.Biol., 389, 2009
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2BX3
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2BX4
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4JII
 | | Crystal Structure Of AKR1B10 Complexed With NADP+ And Zopolrestat | | 分子名称: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X, Structural Genomics Consortium (SGC) | | 登録日 | 2013-03-06 | | 公開日 | 2013-10-23 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111).
Febs Lett., 587, 2013
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4JIH
 | | Crystal Structure Of AKR1B10 Complexed With NADP+ And Epalrestat | | 分子名称: | Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid | | 著者 | Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X, Structural Genomics Consortium (SGC) | | 登録日 | 2013-03-06 | | 公開日 | 2013-10-23 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111).
Febs Lett., 587, 2013
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4JIR
 | | Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Epalrestat | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | | 著者 | Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X. | | 登録日 | 2013-03-06 | | 公開日 | 2013-10-23 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111).
Febs Lett., 587, 2013
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4FS4
 | | Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium | | 分子名称: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, L(+)-TARTARIC ACID | | 著者 | Strickland, C, Stamford, A. | | 登録日 | 2012-06-26 | | 公開日 | 2012-10-10 | | 最終更新日 | 2014-07-23 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
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4RLV
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4RLY
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4DI2
 | | Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | | 分子名称: | (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL | | 著者 | Whittington, D.A, Long, A.M. | | 登録日 | 2012-01-30 | | 公開日 | 2012-10-10 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J.Med.Chem., 55, 2012
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4FRK
 | | Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a | | 分子名称: | (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Whittington, D.A, Long, A.M. | | 登録日 | 2012-06-26 | | 公開日 | 2012-09-12 | | 最終更新日 | 2012-12-12 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease.
J.Med.Chem., 55, 2012
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4FRJ
 | | Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l | | 分子名称: | (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | 著者 | Whittington, D.A, Long, A.M. | | 登録日 | 2012-06-26 | | 公開日 | 2012-09-12 | | 最終更新日 | 2012-12-12 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease.
J.Med.Chem., 55, 2012
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4FRI
 | | Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6 | | 分子名称: | (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | 著者 | Whittington, D.A, Long, A.M. | | 登録日 | 2012-06-26 | | 公開日 | 2012-09-12 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease.
J.Med.Chem., 55, 2012
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6PZ4
 | | co-crystal structure of BACE with inhibitor AM-6494 | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Huang, X. | | 登録日 | 2019-07-31 | | 公開日 | 2019-10-23 | | 最終更新日 | 2020-03-25 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2.
J.Med.Chem., 63, 2020
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6VB9
 | | Covalent adduct of cis-2,3-epoxysuccinic acid with Isocitrate Lyase-1 from Mycobacterium tuberculosis | | 分子名称: | ACETIC ACID, DI(HYDROXYETHYL)ETHER, Isocitrate lyase, ... | | 著者 | Krieger, I.V, Pham, T.V, Meek, T.D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | 登録日 | 2019-12-18 | | 公開日 | 2020-12-30 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.881 Å) | | 主引用文献 | Covalent Inactivation of Mycobacterium tuberculosis Isocitrate Lyase by cis -2,3-Epoxy-Succinic Acid.
Acs Chem.Biol., 16, 2021
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8AXW
 | | The structure of mouse AsterC (GramD1c) with Ezetimibe | | 分子名称: | (3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one, CHLORIDE ION, ETHANOL, ... | | 著者 | Fairall, L, Xiao, X, Burger, L, Tontonoz, P, Schwabe, J.W.R. | | 登録日 | 2022-09-01 | | 公開日 | 2023-09-13 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Aster-dependent nonvesicular transport facilitates dietary cholesterol uptake.
Science, 382, 2023
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6WSI
 | | Intact cis-2,3-epoxysuccinic acid bound to Isocitrate Lyase-1 from Mycobacterium tuberculosis | | 分子名称: | (2R,3S)-oxirane-2,3-dicarboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | 著者 | Krieger, I.V, Mellott, D, Meek, T.D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | 登録日 | 2020-05-01 | | 公開日 | 2021-03-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.749 Å) | | 主引用文献 | Covalent Inactivation of Mycobacterium tuberculosis Isocitrate Lyase by cis -2,3-Epoxy-Succinic Acid.
Acs Chem.Biol., 16, 2021
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2A4R
 | | HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound. | | 分子名称: | NS3 protease/helicase, Ns4a peptide, ZINC ION, ... | | 著者 | Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V. | | 登録日 | 2005-06-29 | | 公開日 | 2006-07-04 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
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8Z5J
 | | Beta-catenin Crystal Structure | | 分子名称: | Catenin beta-1 | | 著者 | Tim, F. | | 登録日 | 2024-04-18 | | 公開日 | 2024-05-22 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery of Novel 1-Phenylpiperidine Urea-Containing Derivatives Inhibiting beta-Catenin/BCL9 Interaction and Exerting Antitumor Efficacy through the Activation of Antigen Presentation of cDC1 Cells.
J.Med.Chem., 67, 2024
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8Z61
 | | Human beta-catenin crystal structure | | 分子名称: | Catenin beta-1 | | 著者 | Tim, F. | | 登録日 | 2024-04-18 | | 公開日 | 2024-05-08 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of Novel 1-Phenylpiperidine Urea-Containing Derivatives Inhibiting beta-Catenin/BCL9 Interaction and Exerting Antitumor Efficacy through the Activation of Antigen Presentation of cDC1 Cells.
J.Med.Chem., 67, 2024
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6BOZ
 | | Structure of human SETD8 in complex with covalent inhibitor MS4138 | | 分子名称: | 1,2-ETHANEDIOL, N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide, N-lysine methyltransferase KMT5A | | 著者 | Babault, N, Anqi, M, Jin, J. | | 登録日 | 2017-11-21 | | 公開日 | 2019-05-01 | | 最終更新日 | 2019-12-04 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | The dynamic conformational landscape of the protein methyltransferase SETD8.
Elife, 8, 2019
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1U5S
 | | NMR structure of the complex between Nck-2 SH3 domain and PINCH-1 LIM4 domain | | 分子名称: | Cytoplasmic protein NCK2, PINCH protein, ZINC ION | | 著者 | Vaynberg, J, Fukuda, T, Vinogradova, O, Velyvis, A, Ng, L, Wu, C, Qin, J. | | 登録日 | 2004-07-28 | | 公開日 | 2005-04-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structure of an ultraweak protein-protein complex and its crucial role in regulation of cell morphology and motility.
Mol.Cell, 17, 2005
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3LON
 | | HCV NS3-4a protease domain with ketoamide inhibitor narlaprevir | | 分子名称: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, Genome polyprotein, ... | | 著者 | Prongay, A.J. | | 登録日 | 2010-02-04 | | 公開日 | 2011-01-19 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Candidate selection and preclinical evaluation culminating in the discovery of Narlaprevir (SCH 900518): A potent, selective and orally efficacious second generation HCV NS3 serine protease inhibitor
To be Published
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