7XVJ
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![BU of 7xvj by Molmil](/molmil-images/mine/7xvj) | Crystal structure of CdpNPT in complex with harmol | Descriptor: | 1-methyl-9~{H}-pyrido[3,4-b]indol-7-ol, Cyclic dipeptide N-prenyltransferase, PHOSPHATE ION | Authors: | Nakashima, Y, Morita, H. | Deposit date: | 2022-05-24 | Release date: | 2023-04-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Enzymatic formation of a prenyl beta-carboline by a fungal indole prenyltransferase. J Nat Med, 76, 2022
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2R7B
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![BU of 2r7b by Molmil](/molmil-images/mine/2r7b) | Crystal Structure of the Phosphoinositide-dependent Kinase-1 (PDK-1)Catalytic Domain bound to a dibenzonaphthyridine inhibitor | Descriptor: | 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine, 3-phosphoinositide-dependent protein kinase 1, SULFATE ION | Authors: | Olland, A.M. | Deposit date: | 2007-09-07 | Release date: | 2008-09-09 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of Dibenzo[c,f][2,7]naphthyridines as Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 Inhibitors. J.Med.Chem., 50, 2007
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6X9I
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![BU of 6x9i by Molmil](/molmil-images/mine/6x9i) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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6X9K
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![BU of 6x9k by Molmil](/molmil-images/mine/6x9k) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3685032A | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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6X9J
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![BU of 6x9j by Molmil](/molmil-images/mine/6x9j) | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830052 | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | Deposit date: | 2020-06-02 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia. Nat Cancer, 2, 2021
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6LNK
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![BU of 6lnk by Molmil](/molmil-images/mine/6lnk) | Candida albicans Fructose-1,6-bisphosphate aldolase | Descriptor: | 1,2-ETHANEDIOL, Fructose-bisphosphate aldolase, ZINC ION | Authors: | Huang, Y, Cao, H, Ren, Y, Wan, J. | Deposit date: | 2019-12-30 | Release date: | 2020-12-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.639 Å) | Cite: | Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis. J.Med.Chem., 65, 2022
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8DGB
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![BU of 8dgb by Molmil](/molmil-images/mine/8dgb) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Q192T Mutant in Complex with Inhibitor GC376 | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-23 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
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8DD1
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![BU of 8dd1 by Molmil](/molmil-images/mine/8dd1) | SARS-CoV-2 Main Protease (Mpro) H164N Mutant in Complex with Inhibitor GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Butler, S.G, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-17 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
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8DFN
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![BU of 8dfn by Molmil](/molmil-images/mine/8dfn) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H164N Mutant | Descriptor: | 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Butler, S.G, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-22 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
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8DCZ
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![BU of 8dcz by Molmil](/molmil-images/mine/8dcz) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) M165Y Mutant in Complex with Nirmatrelvir | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-17 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
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8DFE
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![BU of 8dfe by Molmil](/molmil-images/mine/8dfe) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant | Descriptor: | 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-22 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
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8DD9
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![BU of 8dd9 by Molmil](/molmil-images/mine/8dd9) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant in Complex with Inhibitor GC376 | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-17 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
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4UTC
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![BU of 4utc by Molmil](/molmil-images/mine/4utc) | Crystal structure of dengue 2 virus envelope glycoprotein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN E, ... | Authors: | Kikuti, C, Rouvinski, A, Guardado-Calvo, P, Barba-Spaeth, G, Duquerroy, S, Vaney, M.C, Rey, F.A. | Deposit date: | 2014-07-18 | Release date: | 2015-01-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.08 Å) | Cite: | Recognition Determinants of Broadly Neutralizing Human Antibodies Against Dengue Viruses. Nature, 520, 2015
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4UTB
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![BU of 4utb by Molmil](/molmil-images/mine/4utb) | Crystal structure of dengue 2 virus envelope glycoprotein in complex with the Fab fragment of the broadly neutralizing human antibody EDE2 A11 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BROADLY NEUTRALIZING HUMAN ANTIBODY EDE2 A11, ... | Authors: | Rouvinski, A, Guardado-Calvo, P, Barba-Spaeth, G, Duquerroy, S, Vaney, M.C, Rey, F.A. | Deposit date: | 2014-07-18 | Release date: | 2015-01-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.85 Å) | Cite: | Recognition Determinants of Broadly Neutralizing Human Antibodies Against Dengue Viruses. Nature, 520, 2015
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7XL5
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![BU of 7xl5 by Molmil](/molmil-images/mine/7xl5) | Crystal structure of the H42T/A85G/I86A mutant of a nadp-dependent alcohol dehydrogenase | Descriptor: | NADP-dependent isopropanol dehydrogenase | Authors: | Jiang, Y.Y, Qu, G, Li, X, Sun, Z.T, Han, X, Liu, W.D. | Deposit date: | 2022-04-21 | Release date: | 2023-05-31 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.604 Å) | Cite: | Engineering the hydrogen transfer pathway of an alcohol dehydrogenase to increase activity by rational enzyme design Mol Catal, 530, 2022
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4UT7
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![BU of 4ut7 by Molmil](/molmil-images/mine/4ut7) | CRYSTAL STRUCTURE OF THE SCFV FRAGMENT OF THE BROADLY NEUTRALIZING HUMAN ANTIBODY EDE2 A11 | Descriptor: | BROADLY NEUTRALIZING HUMAN ANTIBODY EDE2 A11 | Authors: | Rouvinski, A, Guardado-Calvo, P, Barba-Spaeth, G, Duquerroy, S, Vaney, M.C, Rey, F.A. | Deposit date: | 2014-07-18 | Release date: | 2015-01-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Recognition Determinants of Broadly Neutralizing Human Antibodies Against Dengue Viruses. Nature, 520, 2015
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6DQ6
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![BU of 6dq6 by Molmil](/molmil-images/mine/6dq6) | |
6DQF
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![BU of 6dqf by Molmil](/molmil-images/mine/6dqf) | |
6DQA
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![BU of 6dqa by Molmil](/molmil-images/mine/6dqa) | Linked KDM5A JMJ Domain Bound to Inhibitor N70 i.e.[2-((3-aminophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid] | Descriptor: | 1,2-ETHANEDIOL, 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.888 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQC
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![BU of 6dqc by Molmil](/molmil-images/mine/6dqc) | |
6DQ7
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![BU of 6dq7 by Molmil](/molmil-images/mine/6dq7) | |
6DQ5
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![BU of 6dq5 by Molmil](/molmil-images/mine/6dq5) | |
6DQE
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![BU of 6dqe by Molmil](/molmil-images/mine/6dqe) | |
6DQB
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![BU of 6dqb by Molmil](/molmil-images/mine/6dqb) | LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | Descriptor: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.791 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQ4
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![BU of 6dq4 by Molmil](/molmil-images/mine/6dq4) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR GSK-J1 | Descriptor: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.392 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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