6D0U
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6CHH
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![BU of 6chh by Molmil](/molmil-images/mine/6chh) | Structure of human NNMT in complex with bisubstrate inhibitor MS2756 | Descriptor: | (2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid, 1,2-ETHANEDIOL, Nicotinamide N-methyltransferase | Authors: | Babault, N, Liu, J, Jin, J. | Deposit date: | 2018-02-22 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT). J. Med. Chem., 61, 2018
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6CQ0
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![BU of 6cq0 by Molmil](/molmil-images/mine/6cq0) | TBK1 in Complex with Dimethyl Amino Analog of Amlexanox | Descriptor: | 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2018-03-14 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity. Bioorg. Med. Chem., 26, 2018
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6D0E
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![BU of 6d0e by Molmil](/molmil-images/mine/6d0e) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-084-13 | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, Protease | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2018-04-10 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications. Antimicrob.Agents Chemother., 63, 2019
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7JYC
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![BU of 7jyc by Molmil](/molmil-images/mine/7jyc) | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir | Descriptor: | (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, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | Authors: | Andi, B, Kumaran, D, Kreitler, D.F, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-08-30 | Release date: | 2020-09-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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2OW9
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![BU of 2ow9 by Molmil](/molmil-images/mine/2ow9) | Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor | Descriptor: | ACETOHYDROXAMIC ACID, BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE, CALCIUM ION, ... | Authors: | Pavlovsky, A.G. | Deposit date: | 2007-02-15 | Release date: | 2007-02-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects. J.Biol.Chem., 282, 2007
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6C17
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![BU of 6c17 by Molmil](/molmil-images/mine/6c17) | Crystal Structure of Ketosteroid Isomerase D40N mutant from Pseudomonas Putida (pKSI) bound to 3,4-dinitrophenol | Descriptor: | 3,4-dinitrophenol, MAGNESIUM ION, Steroid Delta-isomerase | Authors: | Yabukarski, F, Pinney, M, Herschlag, D. | Deposit date: | 2018-01-04 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein. J. Am. Chem. Soc., 140, 2018
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6C2T
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![BU of 6c2t by Molmil](/molmil-images/mine/6c2t) | Aurora A ligand complex | Descriptor: | (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid, Aurora kinase A, DIMETHYL SULFOXIDE, ... | Authors: | Antonysamy, S, Pustilnik, A, Manglicmot, D, Froning, K, Weichert, K, Wasserman, S. | Deposit date: | 2018-01-08 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of theRB1Tumor Suppressor Gene. Cancer Discov, 9, 2019
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6C31
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![BU of 6c31 by Molmil](/molmil-images/mine/6c31) | Crystal structure of TetR family protein Rv0078 in complex with DNA | Descriptor: | DNA (5'-D(*GP*TP*TP*AP*CP*CP*GP*GP*CP*AP*GP*TP*CP*TP*GP*CP*TP*TP*GP*TP*AP*AP*A)-3'), DNA (5'-D(P*AP*CP*AP*AP*GP*CP*AP*GP*AP*CP*TP*GP*CP*CP*GP*GP*TP*AP*AP*C)-3'), TetR family transcriptional regulator | Authors: | Hsu, H.C, Li, H. | Deposit date: | 2018-01-09 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Cytokinin Signaling in Mycobacterium tuberculosis. MBio, 9, 2018
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6C3Y
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![BU of 6c3y by Molmil](/molmil-images/mine/6c3y) | Wild type structure of SiRHP | Descriptor: | IRON/SULFUR CLUSTER, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | Stroupe, M.E. | Deposit date: | 2018-01-11 | Release date: | 2018-06-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.542 Å) | Cite: | The role of extended Fe4S4cluster ligands in mediating sulfite reductase hemoprotein activity. Biochim. Biophys. Acta, 1866, 2018
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7LWE
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![BU of 7lwe by Molmil](/molmil-images/mine/7lwe) | Crystal structure of the BCL6 BTB domain in complex with OICR-7629 | Descriptor: | ACETATE ION, B-cell lymphoma 6 protein, CHLORIDE ION, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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6D2P
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7LWG
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![BU of 7lwg by Molmil](/molmil-images/mine/7lwg) | Crystal structure of the BCL6 BTB domain in complex with OICR-12694 | Descriptor: | 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide, B-cell lymphoma 6 protein, GLYCEROL, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LWF
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![BU of 7lwf by Molmil](/molmil-images/mine/7lwf) | Crystal structure of the BCL6 BTB domain in complex with OICR-9320 | Descriptor: | B-cell lymphoma 6 protein, GLYCEROL, N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LZS
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![BU of 7lzs by Molmil](/molmil-images/mine/7lzs) | Crystal structure of the BCL6 BTB domain in complex with OICR-11029 | Descriptor: | 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-10 | Release date: | 2022-03-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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6CRO
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7LZQ
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![BU of 7lzq by Molmil](/molmil-images/mine/7lzq) | Crystal structure of the BCL6 BTB domain in complex with OICR-4425 | Descriptor: | B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-10 | Release date: | 2022-08-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7K6D
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![BU of 7k6d by Molmil](/molmil-images/mine/7k6d) | SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected) | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Kreitler, D.F, Andi, B, Kumaran, D, Soares, A.S, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2020-09-19 | Release date: | 2020-09-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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7JOC
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![BU of 7joc by Molmil](/molmil-images/mine/7joc) | Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)adamantanecarboxamide | Descriptor: | (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-06 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.385 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7JNR
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![BU of 7jnr by Molmil](/molmil-images/mine/7jnr) | Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propionamide | Descriptor: | Carbonic anhydrase 2, GLYCEROL, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, ... | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.443 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7JNW
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![BU of 7jnw by Molmil](/molmil-images/mine/7jnw) | Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)isobutyramide | Descriptor: | 2-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.292 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7JO2
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![BU of 7jo2 by Molmil](/molmil-images/mine/7jo2) | Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)isobutyramide | Descriptor: | 2-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, Carbonic anhydrase 2, ZINC ION | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.307 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7LYE
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6BYN
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![BU of 6byn by Molmil](/molmil-images/mine/6byn) | Crystal structure of WDR5-Mb(S4) monobody complex | Descriptor: | WD repeat-containing protein 5, WDR5-binding Monobody, Mb(S4) | Authors: | Gupta, A, Koide, S. | Deposit date: | 2017-12-21 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Facile target validation in an animal model with intracellularly expressed monobodies. Nat. Chem. Biol., 14, 2018
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7LUE
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![BU of 7lue by Molmil](/molmil-images/mine/7lue) | |