8CY5
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![BU of 8cy5 by Molmil](/molmil-images/mine/8cy5) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 39 | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*TP*TP*CP*AP*AP*AP*AP*AP*GP*TP*CP*CP*CP*A)-3'), N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine, ... | Authors: | Zhou, J, Horton, J.R, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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6JMD
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![BU of 6jmd by Molmil](/molmil-images/mine/6jmd) | Crystal structure of human DHODH in complex with inhibitor 1223 | Descriptor: | 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Yu, Y, Chen, Q. | Deposit date: | 2019-03-08 | Release date: | 2020-03-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.781 Å) | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production. J.Med.Chem., 63, 2020
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8CXX
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![BU of 8cxx by Molmil](/molmil-images/mine/8cxx) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 6 | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CY3
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![BU of 8cy3 by Molmil](/molmil-images/mine/8cy3) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 15 | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*TP*TP*CP*AP*AP*AP*AP*AP*GP*TP*CP*CP*CP*A)-3'), N-[3-(4-aminophenyl)propyl]adenosine, ... | Authors: | Zhou, J, Horton, J.R, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CXS
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![BU of 8cxs by Molmil](/molmil-images/mine/8cxs) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor MTA | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, DNA Strand 1, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CXV
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![BU of 8cxv by Molmil](/molmil-images/mine/8cxv) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 3 | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CXT
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![BU of 8cxt by Molmil](/molmil-images/mine/8cxt) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor N6-benzyladenosine (Compound 1) | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CY1
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![BU of 8cy1 by Molmil](/molmil-images/mine/8cy1) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 19 | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*TP*GP*GP*GP*AP*CP*TP*TP*TP*TP*TP*GP*A)-3'), N-(5-phenylpentyl)adenosine, ... | Authors: | Zhou, J, Horton, J.R, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CXZ
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![BU of 8cxz by Molmil](/molmil-images/mine/8cxz) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor N6-(3-Phenylpropyl)adenosine (Compound 14) | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*TP*GP*GP*GP*AP*CP*TP*TP*TP*TP*TP*GP*A)-3'), N-(3-phenylpropyl)adenosine, ... | Authors: | Zhou, J, Horton, J.R, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CXY
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![BU of 8cxy by Molmil](/molmil-images/mine/8cxy) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor N6-(2-Phenethyl)adenosine (Compound 8) | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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7OAI
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![BU of 7oai by Molmil](/molmil-images/mine/7oai) | Crystal structure of pseudokinase CASK in complex with PFE-PKIS12 | Descriptor: | 1,2-ETHANEDIOL, 4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-19 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. J.Med.Chem., 64, 2021
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7OAK
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![BU of 7oak by Molmil](/molmil-images/mine/7oak) | Crystal structure of pseudokinase CASK in complex with compound 26 | Descriptor: | 1,2-ETHANEDIOL, 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | Authors: | Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-19 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. J.Med.Chem., 64, 2021
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8CXU
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![BU of 8cxu by Molmil](/molmil-images/mine/8cxu) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 2 | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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7OAL
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![BU of 7oal by Molmil](/molmil-images/mine/7oal) | Crystal structure of pseudokinase CASK in complex with compound 25 | Descriptor: | 1,2-ETHANEDIOL, 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | Authors: | Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-04-19 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. J.Med.Chem., 64, 2021
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8CXW
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![BU of 8cxw by Molmil](/molmil-images/mine/8cxw) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor piclidenoson (Compound 4) | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CY2
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![BU of 8cy2 by Molmil](/molmil-images/mine/8cy2) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor APNEA (Compound 9) | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CY4
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![BU of 8cy4 by Molmil](/molmil-images/mine/8cy4) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 16 | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*TP*GP*GP*GP*AP*CP*TP*TP*TP*TP*TP*GP*A)-3'), N-[3-(4-hydroxyphenyl)propyl]adenosine, ... | Authors: | Zhou, J, Horton, J.R, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CY0
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![BU of 8cy0 by Molmil](/molmil-images/mine/8cy0) | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor MC4756 (Compound 178) | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*TP*GP*GP*GP*AP*CP*TP*TP*TP*TP*TP*GP*A)-3'), N-(4-phenylbutyl)adenosine, ... | Authors: | Zhou, J, Horton, J.R, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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7F0I
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![BU of 7f0i by Molmil](/molmil-images/mine/7f0i) | phosphodiesterase-9A in complex with inhibitor 4b | Descriptor: | 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one, Isoform PDE9A2 of High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Wu, Y, Huang, Y.Y, Luo, H.B. | Deposit date: | 2021-06-04 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.70000887 Å) | Cite: | Discovery of Potent Phosphodiesterase-9 Inhibitors for the Treatment of Hepatic Fibrosis J.Med.Chem., 64, 2021
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6I6T
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![BU of 6i6t by Molmil](/molmil-images/mine/6i6t) | SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 5 | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | Deposit date: | 2018-11-15 | Release date: | 2019-07-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors. J.Med.Chem., 62, 2019
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6I79
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![BU of 6i79 by Molmil](/molmil-images/mine/6i79) | SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 4 | Descriptor: | 6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Sepiapterin reductase | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | Deposit date: | 2018-11-16 | Release date: | 2019-07-10 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors. J.Med.Chem., 62, 2019
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8KHU
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![BU of 8khu by Molmil](/molmil-images/mine/8khu) | Hepatitis B virus core protein Y132A mutant in complex with THPP derivatives 48 | Descriptor: | (6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide, Capsid protein, GLYCEROL, ... | Authors: | Zhou, Z, Xu, Z.H. | Deposit date: | 2023-08-22 | Release date: | 2023-10-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of 4,5,6,7-Tetrahydropyrazolo[1.5-a]pyrizine Derivatives as Core Protein Allosteric Modulators (CpAMs) for the Inhibition of Hepatitis B Virus. J.Med.Chem., 66, 2023
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8JUF
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![BU of 8juf by Molmil](/molmil-images/mine/8juf) | Crystal structure of human MMP-7 in complex with inhibitor | Descriptor: | CALCIUM ION, Matrilysin, Peptide Inhibitor, ... | Authors: | Kamitani, M, Abe-Sato, K, Oka, Y. | Deposit date: | 2023-06-26 | Release date: | 2023-11-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Structure-Based Optimization and Biological Evaluation of Potent and Selective MMP-7 Inhibitors for Kidney Fibrosis. J.Med.Chem., 66, 2023
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8JUG
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![BU of 8jug by Molmil](/molmil-images/mine/8jug) | Crystal structure of human MMP-7 in complex with inhibitor | Descriptor: | CALCIUM ION, Matrilysin, Peptide Inhibitor, ... | Authors: | Kamitani, M, Abe-Sato, K, Oka, Y. | Deposit date: | 2023-06-26 | Release date: | 2023-11-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structure-Based Optimization and Biological Evaluation of Potent and Selective MMP-7 Inhibitors for Kidney Fibrosis. J.Med.Chem., 66, 2023
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8JUD
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![BU of 8jud by Molmil](/molmil-images/mine/8jud) | Crystal structure of human MMP-7 in complex with inhibitor | Descriptor: | CALCIUM ION, Matrilysin, Peptide Inhibitor, ... | Authors: | Kamitani, M, Abe-Sato, K, Oka, Y. | Deposit date: | 2023-06-26 | Release date: | 2023-11-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Based Optimization and Biological Evaluation of Potent and Selective MMP-7 Inhibitors for Kidney Fibrosis. J.Med.Chem., 66, 2023
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