8OU7
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![BU of 8ou7 by Molmil](/molmil-images/mine/8ou7) | Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11d | Descriptor: | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methoxy-benzamide, Cereblon isoform 4, ZINC ION | Authors: | Heim, C, Bischof, L, Hartmann, M.D. | Deposit date: | 2023-04-22 | Release date: | 2023-11-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem., 66, 2023
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8OU9
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![BU of 8ou9 by Molmil](/molmil-images/mine/8ou9) | Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11e | Descriptor: | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-oxidanyl-benzamide, Cereblon isoform 4, ZINC ION | Authors: | Heim, C, Bischof, L, Hartmann, M.D. | Deposit date: | 2023-04-22 | Release date: | 2023-11-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem., 66, 2023
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8OUA
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![BU of 8oua by Molmil](/molmil-images/mine/8oua) | Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11f | Descriptor: | 4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(fluoranyl)-3-methoxy-benzamide, Cereblon isoform 4, PHOSPHATE ION, ... | Authors: | Heim, C, Bischof, L, Hartmann, M.D. | Deposit date: | 2023-04-22 | Release date: | 2023-11-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem., 66, 2023
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3L3X
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![BU of 3l3x by Molmil](/molmil-images/mine/3l3x) | Crystal structure of DHT-bound androgen receptor in complex with the first motif of steroid receptor coactivator 3 | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, Nuclear receptor coactivator 3 | Authors: | Zhou, X.E, Suino-Powell, K.M, Li, J, He, A, MacKeigan, J.P, Melcher, K, Yong, E.-L, Xu, H.E. | Deposit date: | 2009-12-18 | Release date: | 2010-01-12 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Identification of SRC3/AIB1 as a Preferred Coactivator for Hormone-activated Androgen Receptor. J.Biol.Chem., 285, 2010
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6XV7
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![BU of 6xv7 by Molmil](/molmil-images/mine/6xv7) | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | Deposit date: | 2020-01-21 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.668 Å) | Cite: | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy. Angew.Chem.Int.Ed.Engl., 59, 2020
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3ML2
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![BU of 3ml2 by Molmil](/molmil-images/mine/3ml2) | Human carbonic anhydsase II in complex with an aryl sulfonamide inhibitor | Descriptor: | 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | Deposit date: | 2010-04-16 | Release date: | 2011-04-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Coumarinyl-substituted sulfonamides strongly inhibit several human carbonic anhydrase isoforms: solution and crystallographic investigations. Bioorg.Med.Chem., 18, 2010
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7ZXW
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![BU of 7zxw by Molmil](/molmil-images/mine/7zxw) | Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with the 5-[(morpholin-4-yl)methyl]quinolin-8-ol inhibitor | Descriptor: | 5-(morpholin-4-ylmethyl)quinolin-8-ol, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Le Cornu, J.D, Ibba, R, Roversi, P, Zitzmann, N. | Deposit date: | 2022-05-23 | Release date: | 2022-11-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.246 Å) | Cite: | Crystal polymorphism in fragment-based lead discovery of ligands of the catalytic domain of UGGT, the glycoprotein folding quality control checkpoint. Front Mol Biosci, 9, 2022
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5NP3
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![BU of 5np3 by Molmil](/molmil-images/mine/5np3) | Abl2 SH3 | Descriptor: | Abelson tyrosine-protein kinase 2 | Authors: | Mero, B, Radnai, L, Gogl, G, Leveles, I, Buday, L. | Deposit date: | 2017-04-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural insights into the tyrosine phosphorylation-mediated inhibition of SH3 domain-ligand interactions. J.Biol.Chem., 294, 2019
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8FFF
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![BU of 8fff by Molmil](/molmil-images/mine/8fff) | |
1P0Z
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![BU of 1p0z by Molmil](/molmil-images/mine/1p0z) | Sensor Kinase CitA binding domain | Descriptor: | CITRATE ANION, MO(VI)(=O)(OH)2 CLUSTER, SODIUM ION, ... | Authors: | Reinelt, S, Hofmann, E, Gerharz, T, Bott, M, Madden, D.R. | Deposit date: | 2003-04-11 | Release date: | 2003-08-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The structure of the periplasmic ligand-binding domain of the sensor kinase CitA reveals the first extracellular PAS domain. J.Biol.Chem., 278, 2003
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4YNR
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![BU of 4ynr by Molmil](/molmil-images/mine/4ynr) | DosS GAFA Domain Reduced CO Bound Crystal Structure | Descriptor: | CARBON MONOXIDE, PROTOPORPHYRIN IX CONTAINING FE, Redox sensor histidine kinase response regulator DevS | Authors: | Madrona, Y. | Deposit date: | 2015-03-10 | Release date: | 2016-02-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Analysis of cytochrome P450 CYP119 ligand-dependent conformational dynamics by two-dimensional NMR and X-ray crystallography. J.Biol.Chem., 290, 2015
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5NP5
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![BU of 5np5 by Molmil](/molmil-images/mine/5np5) | Abl2 SH3 pTyr116/161 | Descriptor: | Abelson tyrosine-protein kinase 2, SULFATE ION | Authors: | Mero, B, Radnai, L, Gogl, G, Leveles, I, Buday, L. | Deposit date: | 2017-04-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural insights into the tyrosine phosphorylation-mediated inhibition of SH3 domain-ligand interactions. J.Biol.Chem., 294, 2019
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6TLS
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![BU of 6tls by Molmil](/molmil-images/mine/6tls) | HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,6-DIBROMOBENZOTRIAZOLE | Descriptor: | 5,7-bis(bromanyl)-1~{H}-benzotriazole, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | Deposit date: | 2019-12-03 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2. J.Phys.Chem.B, 125, 2021
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6TLL
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![BU of 6tll by Molmil](/molmil-images/mine/6tll) | HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6,7-TETRABROMOBENZOTRIAZOLE (tBBT) | Descriptor: | 4,5,6,7-TETRABROMOBENZOTRIAZOLE, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | Deposit date: | 2019-12-03 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2. J.Phys.Chem.B, 125, 2021
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6TLV
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![BU of 6tlv by Molmil](/molmil-images/mine/6tlv) | HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5-BROMOBENZOTRIAZOLE | Descriptor: | 6-bromanyl-1~{H}-benzotriazole, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | Deposit date: | 2019-12-03 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2. J.Phys.Chem.B, 125, 2021
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6TLO
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![BU of 6tlo by Molmil](/molmil-images/mine/6tlo) | HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6-TRIBROMOBENZOTRIAZOLE | Descriptor: | 5,6,7-tris(bromanyl)-1~{H}-benzotriazole, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | Deposit date: | 2019-12-03 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2. J.Phys.Chem.B, 125, 2021
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6SPV
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![BU of 6spv by Molmil](/molmil-images/mine/6spv) | Crystal structure of PDZ1-2 from PSD-95 | Descriptor: | Disks large homolog 4, GLUTATHIONE | Authors: | Rodzli, N, Levy, C.W, Prince, S.M. | Deposit date: | 2019-09-02 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | The Dual PDZ Domain from Postsynaptic Density Protein 95 Forms a Scaffold with Peptide Ligand. Biophys.J., 119, 2020
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6Z13
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![BU of 6z13 by Molmil](/molmil-images/mine/6z13) | VEGF-A 13:107 crystallized with 3C bicyclic peptide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETIC ACID, AMINO GROUP, ... | Authors: | Gaucher, J.-F, Broussy, S, Reille-Seroussi, M. | Deposit date: | 2020-05-12 | Release date: | 2021-05-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and ITC Characterization of Peptide-Protein Binding: Thermodynamic Consequences of Cyclization Constraints, a Case Study on Vascular Endothelial Growth Factor Ligands. Chemistry, 2022
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6Z3F
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![BU of 6z3f by Molmil](/molmil-images/mine/6z3f) | VEGF-A 13:107 crystallized with 2C bicyclic peptide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETIC ACID, AMINO GROUP, ... | Authors: | Gaucher, J.-F, Broussy, S, Reille-Seroussi, M. | Deposit date: | 2020-05-20 | Release date: | 2021-06-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and ITC Characterization of Peptide-Protein Binding: Thermodynamic Consequences of Cyclization Constraints, a Case Study on Vascular Endothelial Growth Factor Ligands. Chemistry, 2022
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6ZBR
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![BU of 6zbr by Molmil](/molmil-images/mine/6zbr) | VEGF-A 13:107 crystallized with 4C bicyclic peptide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Chains: P, PHOSPHATE ION, ... | Authors: | Gaucher, J.-F, Broussy, S, Reille-Seroussi, M. | Deposit date: | 2020-06-09 | Release date: | 2021-06-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and ITC Characterization of Peptide-Protein Binding: Thermodynamic Consequences of Cyclization Constraints, a Case Study on Vascular Endothelial Growth Factor Ligands. Chemistry, 2022
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6ZCD
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![BU of 6zcd by Molmil](/molmil-images/mine/6zcd) | VEGF-A 13:107 crystallized with 1C bicyclic peptide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Derived from V114 peptide, PHOSPHATE ION, ... | Authors: | Gaucher, J.-F, Broussy, S, Reille-Seroussi, M. | Deposit date: | 2020-06-10 | Release date: | 2021-06-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and ITC Characterization of Peptide-Protein Binding: Thermodynamic Consequences of Cyclization Constraints, a Case Study on Vascular Endothelial Growth Factor Ligands. Chemistry, 2022
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2VK3
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![BU of 2vk3 by Molmil](/molmil-images/mine/2vk3) | Crystal structure of rat profilin 2a | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, GLYCEROL, PROFILIN-2, ... | Authors: | Haikarainen, T, Kursula, P. | Deposit date: | 2007-12-17 | Release date: | 2009-02-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure, Modifications and Ligand-Binding Properties of Rat Profilin 2A. Acta Crystallogr.,Sect.D, 65, 2009
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8AAE
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![BU of 8aae by Molmil](/molmil-images/mine/8aae) | CAII in complex with para-carboran-propylsulfonamid | Descriptor: | Carbonic anhydrase 2, Para-Carborane propyl-sulfonamide, ZINC ION | Authors: | Brynda, J, Rezacova, P. | Deposit date: | 2022-07-01 | Release date: | 2023-05-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | B-H⋯ pi and C-H⋯ pi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides. Phys Chem Chem Phys, 25, 2023
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8AA6
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![BU of 8aa6 by Molmil](/molmil-images/mine/8aa6) | CAII in complex with meta-carboran-propylsulfonamid | Descriptor: | Carbonic anhydrase 2, ZINC ION, meta-carboran-propylsulfonamid | Authors: | Brynda, J, Rezacova, P, Kugler, M. | Deposit date: | 2022-06-30 | Release date: | 2023-05-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | B-H⋯ pi and C-H⋯ pi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides. Phys Chem Chem Phys, 25, 2023
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5NP2
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![BU of 5np2 by Molmil](/molmil-images/mine/5np2) | Abl1 SH3 pTyr89/134 | Descriptor: | Tyrosine-protein kinase ABL1 | Authors: | Mero, B, Radnai, L, Gogl, G, Leveles, I, Buday, L. | Deposit date: | 2017-04-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural insights into the tyrosine phosphorylation-mediated inhibition of SH3 domain-ligand interactions. J.Biol.Chem., 294, 2019
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