4KE5
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![BU of 4ke5 by Molmil](/molmil-images/mine/4ke5) | HCV NS5B GT1B N316Y with GSK5852 | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-25 | Release date: | 2013-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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6DBN
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![BU of 6dbn by Molmil](/molmil-images/mine/6dbn) | Jak1 with compound 23 | Descriptor: | Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | Authors: | Vajdos, F.F. | Deposit date: | 2018-05-03 | Release date: | 2018-08-29 | Last modified: | 2018-11-07 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J. Med. Chem., 61, 2018
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4KBI
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![BU of 4kbi by Molmil](/molmil-images/mine/4kbi) | HCV NS5B GT1B N316Y with CMPD 4 | Descriptor: | 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-23 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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7K4I
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![BU of 7k4i by Molmil](/molmil-images/mine/7k4i) | Human Arginase 1 in complex with compound 06. | Descriptor: | 3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2020-09-15 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7K4H
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![BU of 7k4h by Molmil](/molmil-images/mine/7k4h) | Human Arginase 1 in complex with compound 04. | Descriptor: | 3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2020-09-15 | Release date: | 2021-12-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7K4J
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![BU of 7k4j by Molmil](/molmil-images/mine/7k4j) | Human Arginase 1 in complex with compound 51. | Descriptor: | 3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2020-09-15 | Release date: | 2021-12-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7K4G
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![BU of 7k4g by Molmil](/molmil-images/mine/7k4g) | Human Arginase 1 in complex with compound 01. | Descriptor: | 3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2020-09-15 | Release date: | 2021-12-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7K4K
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![BU of 7k4k by Molmil](/molmil-images/mine/7k4k) | Human Arginase 1 in complex with compound 52. | Descriptor: | 3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2020-09-15 | Release date: | 2021-12-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Comprehensive Strategies to Bicyclic Prolines: Applications in the Synthesis of Potent Arginase Inhibitors. Acs Med.Chem.Lett., 12, 2021
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8S8C
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![BU of 8s8c by Molmil](/molmil-images/mine/8s8c) | Structure of Kras in complex with inhibitor MK-1084 | Descriptor: | (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Day, P.J, Cleasby, A. | Deposit date: | 2024-03-06 | Release date: | 2024-07-10 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of MK-1084: An Orally Bioavailable and Low-Dose KRAS G12C Inhibitor. J.Med.Chem., 67, 2024
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6VNS
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![BU of 6vns by Molmil](/molmil-images/mine/6vns) | Crystal structure of TYK2 kinase with compound 13 | Descriptor: | (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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6VNY
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![BU of 6vny by Molmil](/molmil-images/mine/6vny) | Crystal structure of TYK2 kinase with compound 10 | Descriptor: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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4IDJ
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![BU of 4idj by Molmil](/molmil-images/mine/4idj) | S.Aureus a-hemolysin monomer in complex with Fab | Descriptor: | Alpha-hemolysin, Fab Heavy chain, Fab Light chain, ... | Authors: | Strop, P. | Deposit date: | 2012-12-12 | Release date: | 2013-06-26 | Last modified: | 2021-05-26 | Method: | X-RAY DIFFRACTION (3.36 Å) | Cite: | Mechanism of Action and In Vivo Efficacy of a Human-Derived Antibody against Staphylococcus aureus alpha-Hemolysin. J.Mol.Biol., 425, 2013
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4JWT
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![BU of 4jwt by Molmil](/molmil-images/mine/4jwt) | |
4JOS
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![BU of 4jos by Molmil](/molmil-images/mine/4jos) | Crystal structure of a putative 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Francisella philomiragia ATCC 25017 (Target NYSGRC-029335) | Descriptor: | 1,2-ETHANEDIOL, ADENINE, Adenosylhomocysteine nucleosidase, ... | Authors: | Sampathkumar, P, Schramm, V.L, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-03-18 | Release date: | 2013-04-03 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structure of a putative 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase from Francisella philomiragia ATCC 25017 (Target NYSGRC-029335) to be published
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7S13
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![BU of 7s13 by Molmil](/molmil-images/mine/7s13) | Crystal structure of Fab in complex with mouse CD96 dimer | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRATE ANION, ... | Authors: | Lee, P.S, Barman, I, Strop, P. | Deposit date: | 2021-08-31 | Release date: | 2021-10-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Antibody blockade of CD96 by distinct molecular mechanisms. Mabs, 13, 2021
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7S11
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![BU of 7s11 by Molmil](/molmil-images/mine/7s11) | Crystal structure of Fab in complex with mouse CD96 monomer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, Fab light chain, ... | Authors: | Lee, P.S, Chau, B, Strop, P. | Deposit date: | 2021-08-31 | Release date: | 2021-11-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Antibody blockade of CD96 by distinct molecular mechanisms. Mabs, 13, 2021
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6TGN
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![BU of 6tgn by Molmil](/molmil-images/mine/6tgn) | |
6TGP
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![BU of 6tgp by Molmil](/molmil-images/mine/6tgp) | |
6TT0
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![BU of 6tt0 by Molmil](/molmil-images/mine/6tt0) | Crystal structure of a potent and reversible dual binding site Acetylcholinesterase chiral inhibitor | Descriptor: | (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | de la Mora, E, Mangiatordi, G.F, Belviso, B.D, Caliandro, R, Colletier, J.P, Catto, M. | Deposit date: | 2019-12-22 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.80003023 Å) | Cite: | Chiral Separation, X-ray Structure, and Biological Evaluation of a Potent and Reversible Dual Binding Site AChE Inhibitor. Acs Med.Chem.Lett., 11, 2020
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8SZY
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![BU of 8szy by Molmil](/molmil-images/mine/8szy) | |
6TGY
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![BU of 6tgy by Molmil](/molmil-images/mine/6tgy) | |
6TGS
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![BU of 6tgs by Molmil](/molmil-images/mine/6tgs) | AtNBR1-PB1 domain | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Jakobi, A.J, Sachse, C. | Deposit date: | 2019-11-17 | Release date: | 2020-02-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structural basis of p62/SQSTM1 helical filaments and their role in cellular cargo uptake. Nat Commun, 11, 2020
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2O88
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![BU of 2o88 by Molmil](/molmil-images/mine/2o88) | |
6TH3
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![BU of 6th3 by Molmil](/molmil-images/mine/6th3) | |
6UQC
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![BU of 6uqc by Molmil](/molmil-images/mine/6uqc) | Mouse IgG2a Bispecific Fc | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wang, F, Tsai, J.C, Davis, J.H, West, S.M, Strop, P. | Deposit date: | 2019-10-18 | Release date: | 2020-01-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Design and characterization of mouse IgG1 and IgG2a bispecific antibodies for use in syngeneic models. Mabs, 12, 2019
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