6Y3U
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![BU of 6y3u by Molmil](/molmil-images/mine/6y3u) | Crystal structure of PPARgamma in complex with compound (R)-16 | Descriptor: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-18 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode. J.Med.Chem., 63, 2020
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5NXD
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![BU of 5nxd by Molmil](/molmil-images/mine/5nxd) | LIM Domain Kinase 2 (LIMK2) In Complex With TH-300 | Descriptor: | 1,2-ETHANEDIOL, 4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide, LIM domain kinase 2 | Authors: | Mathea, S, Salah, E, Hanke, T, Newman, J.A, Oerum, S, Wang, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Knapp, S. | Deposit date: | 2017-05-10 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | LIM Domain Kinase 2 (LIMK2)In Complex With TH-300 To Be Published
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8AAU
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![BU of 8aau by Molmil](/molmil-images/mine/8aau) | LIM Domain Kinase 1 (LIMK1) bound to LIMKi3 | Descriptor: | 1,2-ETHANEDIOL, LIM domain kinase 1, MAGNESIUM ION, ... | Authors: | Mathea, S, Salah, E, Hanke, T, Knapp, S. | Deposit date: | 2022-07-03 | Release date: | 2022-08-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes. J.Med.Chem., 65, 2022
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6T6B
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![BU of 6t6b by Molmil](/molmil-images/mine/6t6b) | Crystal structure of PPARgamma in complex with compound 16 (MF27) | Descriptor: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Ni, X, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-18 | Release date: | 2019-12-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode. J.Med.Chem., 63, 2020
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8QLQ
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![BU of 8qlq by Molmil](/molmil-images/mine/8qlq) | Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310 | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 24, macrocyclic inhibitor | Authors: | Balourdas, D.I, Amrhein, J.A, Hanke, T, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3. J.Med.Chem., 67, 2024
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7QUE
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![BU of 7que by Molmil](/molmil-images/mine/7que) | The STK17A (DRAK1) Kinase Domain Bound to CKJB68 | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S. | Deposit date: | 2022-01-17 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles. J.Med.Chem., 65, 2022
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7QUF
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![BU of 7quf by Molmil](/molmil-images/mine/7quf) | The STK17A (DRAK1) Kinase Domain Bound to CK156 | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C, Hanke, T, Knapp, S. | Deposit date: | 2022-01-17 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles. J.Med.Chem., 65, 2022
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7QGP
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![BU of 7qgp by Molmil](/molmil-images/mine/7qgp) | STK10 (LOK) bound to Macrocycle CKJB51 | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea, CHLORIDE ION, ... | Authors: | Berger, B.-T, Schroeder, M, Kraemer, A, Schwalm, M.P, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-12-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | STK10 bound to CKJB51 To Be Published
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7QHG
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![BU of 7qhg by Molmil](/molmil-images/mine/7qhg) | LIM domain kinase 2 (LIMK2) in complex with TH-470 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 2 | Authors: | Mathea, S, Salah, E, Hanke, T, Knapp, S. | Deposit date: | 2021-12-12 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes. J.Med.Chem., 65, 2022
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6YUL
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![BU of 6yul by Molmil](/molmil-images/mine/6yul) | CK2 alpha bound to Macrocycle | Descriptor: | 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Kraemer, A, Hanke, T, Kurz, C, Celik, I, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-27 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor. Eur.J.Med.Chem., 208, 2020
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6YUM
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![BU of 6yum by Molmil](/molmil-images/mine/6yum) | CK2 alpha bound to unclosed Macrocycle | Descriptor: | 4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Kraemer, A, Hanke, T, Kurz, C, Celik, I, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-27 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor. Eur.J.Med.Chem., 208, 2020
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2BK9
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![BU of 2bk9 by Molmil](/molmil-images/mine/2bk9) | Drosophila Melanogaster globin | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CG9734-PA, CHLORIDE ION, ... | Authors: | de Sanctis, D, Dewilde, S, Pesce, A, Moens, L, Ascenzi, P, Hankeln, T, Burmester, T, Ponassi, M, Nardini, M, Bolognesi, M. | Deposit date: | 2005-02-14 | Release date: | 2005-05-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Bishistidyl Heme Hexacoordination, a Key Structural Property in Drosophila Melanogaster Hemoglobin J.Biol.Chem., 280, 2005
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1OJ6
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![BU of 1oj6 by Molmil](/molmil-images/mine/1oj6) | Human brain neuroglobin three-dimensional structure | Descriptor: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Pesce, A, Dewilde, S, Nardini, M, Moens, L, Ascenzi, P, Hankeln, T, Burmester, T, Bolognesi, M. | Deposit date: | 2003-07-03 | Release date: | 2003-09-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Human Brain Neuroglobin Structure Reveals a Distinct Mode of Controlling Oxygen Affinity Structure, 11, 2003
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2G3H
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![BU of 2g3h by Molmil](/molmil-images/mine/2g3h) | Cyanide Binding and Heme Cavity Conformational Transitions in Drosophila melanogaster Hexa-coordinate Hemoglobin | Descriptor: | CHLORIDE ION, CYANIDE ION, MAGNESIUM ION, ... | Authors: | de Sanctis, D, Ascenzi, P, Bocedi, A, Dewilde, S, Burmester, T, Hankeln, T, Moens, L, Bolognesi, M. | Deposit date: | 2006-02-20 | Release date: | 2006-10-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Cyanide binding and heme cavity conformational transitions in Drosophila melanogaster hexacoordinate hemoglobin. Biochemistry, 45, 2006
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1UMO
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![BU of 1umo by Molmil](/molmil-images/mine/1umo) | The crystal structure of cytoglobin: the fourth globin type discovered in man | Descriptor: | CYTOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | Authors: | de Sanctis, D, Dewilde, S, Pesce, A, Moens, L, Ascenzi, P, Hankeln, T, Burmester, T, Bolognesi, M. | Deposit date: | 2003-08-26 | Release date: | 2004-09-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Crystal structure of cytoglobin: the fourth globin type discovered in man displays heme hexa-coordination. J.Mol.Biol., 336, 2004
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1UT0
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![BU of 1ut0 by Molmil](/molmil-images/mine/1ut0) | CRYSTAL STRUCTURE OF CYTOGLOBIN: THE FOURTH GLOBIN TYPE DISCOVERED IN MAN DISPLAYS HEME HEXA-COORDINATION | Descriptor: | CYTOGLOBIN, HEXACYANOFERRATE(3-), PROTOPORPHYRIN IX CONTAINING FE | Authors: | De Sanctis, D, Dewilde, S, Pesce, A, Moens, L, Ascenzi, P, Hankeln, T, Burmester, T, Bolognesi, M. | Deposit date: | 2003-12-02 | Release date: | 2004-06-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of Cytoglobin: The Fourth Globin Type Discovered in Man Displays Heme Hexa-Coordination J.Mol.Biol., 336, 2004
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1UX9
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![BU of 1ux9 by Molmil](/molmil-images/mine/1ux9) | Mapping protein matrix cavities in human cytoglobin through Xe atom binding: a crystallographic investigation | Descriptor: | CYTOGLOBIN, HEXACYANOFERRATE(3-), PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | De Sanctis, D, Dewilde, S, Pesce, A, Moens, L, Ascenzi, P, Hankeln, T, Burmester, T, Bolognesi, M. | Deposit date: | 2004-02-23 | Release date: | 2004-06-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mapping Protein Matrix Cavities in Human Cytoglobin Through Xe Atom Binding Biochem.Biophys.Res.Commun., 316, 2004
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1URV
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![BU of 1urv by Molmil](/molmil-images/mine/1urv) | Crystal structure of cytoglobin: the fourth globin type discovered in man displays heme hexa-coordination | Descriptor: | CYTOGLOBIN, HEXACYANOFERRATE(3-), PROTOPORPHYRIN IX CONTAINING FE | Authors: | de Sanctis, D, Dewilde, S, Pesce, A, Moens, L, Ascenzi, P, Hankeln, T, Burmester, T, Bolognesi, M. | Deposit date: | 2003-11-11 | Release date: | 2004-12-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of Cytoglobin: The Fourth Globin Type Discovered in Man Displays Heme Hexa-Coordination. J.Mol.Biol., 336, 2004
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1URY
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![BU of 1ury by Molmil](/molmil-images/mine/1ury) | cytoglobin cavities | Descriptor: | CYTOGLOBIN, HEXACYANOFERRATE(3-), PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | de Sanctis, D, Dewilde, S, Pesce, A, Moens, L, Ascenzi, P, Hankeln, T, Burmester, T, Bolognesi, M. | Deposit date: | 2003-11-12 | Release date: | 2004-12-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Cytoglobin Cavities Biochem.Biophys.Res.Commun., 316, 2004
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