7TGU
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![BU of 7tgu by Molmil](/molmil-images/mine/7tgu) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B1 | Descriptor: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-09 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7TGT
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![BU of 7tgt by Molmil](/molmil-images/mine/7tgt) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor A26 | Descriptor: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-09 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7TH1
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![BU of 7th1 by Molmil](/molmil-images/mine/7th1) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B3 | Descriptor: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7THF
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![BU of 7thf by Molmil](/molmil-images/mine/7thf) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B53 | Descriptor: | 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7TH7
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![BU of 7th7 by Molmil](/molmil-images/mine/7th7) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B23 | Descriptor: | 3-(4'-{[(4S,7S,11R,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7THC
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![BU of 7thc by Molmil](/molmil-images/mine/7thc) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B25 | Descriptor: | 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7THD
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![BU of 7thd by Molmil](/molmil-images/mine/7thd) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B52 | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, [(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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7TH6
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![BU of 7th6 by Molmil](/molmil-images/mine/7th6) | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B21 | Descriptor: | 4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | Deposit date: | 2022-01-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors. Nat.Chem.Biol., 18, 2022
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3GEQ
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![BU of 3geq by Molmil](/molmil-images/mine/3geq) | Structural basis for the chemical rescue of Src kinase activity | Descriptor: | 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE, Proto-oncogene tyrosine-protein kinase Src | Authors: | Muratore, K.E, Seeliger, M.A, Wang, Z, Fomina, D, Neiswinger, J, Havranek, J.J, Baker, D, Kuriyan, J, Cole, P.A. | Deposit date: | 2009-02-25 | Release date: | 2009-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Comparative analysis of mutant tyrosine kinase chemical rescue. Biochemistry, 48, 2009
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4YC8
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![BU of 4yc8 by Molmil](/molmil-images/mine/4yc8) | C-Helix-Out Binding of Dasatinib Analog to c-Abl Kinase | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide, ... | Authors: | Kwarcinski, F.E, Brandvold, K.B, Johnson, T.J, Phadke, S, Meagher, J.L, Seeliger, M.A, Stuckey, J.A, Soellner, M.B. | Deposit date: | 2015-02-19 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Conformation-Selective Analogues of Dasatinib Reveal Insight into Kinase Inhibitor Binding and Selectivity. Acs Chem.Biol., 11, 2016
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4YBJ
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![BU of 4ybj by Molmil](/molmil-images/mine/4ybj) | Type II Dasatinib Analog Crystallized with c-Src Kinase | Descriptor: | 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Kwarcinski, F.E, Brandvold, K.B, Johnson, T.K, Phadke, S, Meagher, J.L, Seeliger, M.A, Stuckey, J.A, Soellner, M.B. | Deposit date: | 2015-02-18 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Conformation-Selective Analogues of Dasatinib Reveal Insight into Kinase Inhibitor Binding and Selectivity. Acs Chem.Biol., 11, 2016
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4YBK
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![BU of 4ybk by Molmil](/molmil-images/mine/4ybk) | C-Helix-Out Dasatinib Analog Crystallized with c-Src Kinase | Descriptor: | 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Kwarcinski, F.E, Brandvold, K.B, Johnson, T.K, Phadke, S, Meagher, J.L, Seeliger, M.A, Stuckey, J.A, Soellner, M.B. | Deposit date: | 2015-02-18 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Conformation-Selective Analogues of Dasatinib Reveal Insight into Kinase Inhibitor Binding and Selectivity. Acs Chem.Biol., 11, 2016
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3PEU
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![BU of 3peu by Molmil](/molmil-images/mine/3peu) | S. cerevisiae Dbp5 L327V C-terminal domain bound to Gle1 H337R and IP6 | Descriptor: | ATP-dependent RNA helicase DBP5, GLYCEROL, INOSITOL HEXAKISPHOSPHATE, ... | Authors: | Montpetit, B, Thomsen, N.D, Helmke, K.J, Seeliger, M.A, Berger, J.M, Weis, K. | Deposit date: | 2010-10-27 | Release date: | 2011-03-23 | Last modified: | 2020-10-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A conserved mechanism of DEAD-box ATPase activation by nucleoporins and InsP(6) in mRNA export. Nature, 472, 2011
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3PEW
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![BU of 3pew by Molmil](/molmil-images/mine/3pew) | S. cerevisiae Dbp5 L327V bound to RNA and ADP BeF3 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent RNA helicase DBP5, BERYLLIUM TRIFLUORIDE ION, ... | Authors: | Montpetit, B, Thomsen, N.D, Helmke, K.J, Seeliger, M.A, Berger, J.M, Weis, K. | Deposit date: | 2010-10-27 | Release date: | 2011-03-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | A conserved mechanism of DEAD-box ATPase activation by nucleoporins and InsP(6) in mRNA export. Nature, 472, 2011
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3PEV
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![BU of 3pev by Molmil](/molmil-images/mine/3pev) | S. cerevisiae Dbp5 L327V C-terminal domain bound to Gle1 and IP6 | Descriptor: | ATP-dependent RNA helicase DBP5, GLYCEROL, INOSITOL HEXAKISPHOSPHATE, ... | Authors: | Montpetit, B, Thomsen, N.D, Helmke, K.J, Seeliger, M.A, Berger, J.M, Weis, K. | Deposit date: | 2010-10-27 | Release date: | 2011-03-23 | Last modified: | 2020-10-14 | Method: | X-RAY DIFFRACTION (2.499 Å) | Cite: | A conserved mechanism of DEAD-box ATPase activation by nucleoporins and InsP(6) in mRNA export. Nature, 472, 2011
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3PEY
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![BU of 3pey by Molmil](/molmil-images/mine/3pey) | S. cerevisiae Dbp5 bound to RNA and ADP BeF3 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent RNA helicase DBP5, BERYLLIUM TRIFLUORIDE ION, ... | Authors: | Montpetit, B, Thomsen, N.D, Helmke, K.J, Seeliger, M.A, Berger, J.M, Weis, K. | Deposit date: | 2010-10-27 | Release date: | 2011-03-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.401 Å) | Cite: | A conserved mechanism of DEAD-box ATPase activation by nucleoporins and InsP(6) in mRNA export. Nature, 472, 2011
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8FE9
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![BU of 8fe9 by Molmil](/molmil-images/mine/8fe9) | Crystal structure of Ack1 kinase K161Q mutant in complex with the selective inhibitor (R)-9b | Descriptor: | Activated CDC42 kinase 1, N-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo | Authors: | Paung, Y, Kan, Y, Seeliger, M.S, Miller, W.T. | Deposit date: | 2022-12-06 | Release date: | 2023-03-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Biochemical Studies of Systemic Lupus Erythematosus-Associated Mutations in Nonreceptor Tyrosine Kinases Ack1 and Brk. Biochemistry, 62, 2023
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5J5S
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![BU of 5j5s by Molmil](/molmil-images/mine/5j5s) | Src kinase in complex with a sulfonamide inhibitor | Descriptor: | N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea, Proto-oncogene tyrosine-protein kinase Src | Authors: | Lebedev, I, Feldman, H.C, Georghiou, G, Maly, D.J, Seeliger, M. | Deposit date: | 2016-04-03 | Release date: | 2016-06-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.153 Å) | Cite: | Structural and Functional Analysis of the Allosteric Modulation of IRE1a with ATP-Competitive Kinase Inhibitors To Be Published
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1UNL
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![BU of 1unl by Molmil](/molmil-images/mine/1unl) | Structural mechanism for the inhibition of CD5-p25 from the roscovitine, aloisine and indirubin. | Descriptor: | CYCLIN-DEPENDENT KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1, R-ROSCOVITINE | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | Deposit date: | 2003-09-10 | Release date: | 2004-11-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors J.Med.Chem., 48, 2005
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1UNG
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![BU of 1ung by Molmil](/molmil-images/mine/1ung) | Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. | Descriptor: | 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE, CELL DIVISION PROTEIN KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1 | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | Deposit date: | 2003-09-10 | Release date: | 2004-11-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors J.Med.Chem., 48, 2005
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1UNH
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![BU of 1unh by Molmil](/molmil-images/mine/1unh) | Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. | Descriptor: | (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME, CYCLIN-DEPENDENT KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1 | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | Deposit date: | 2003-09-10 | Release date: | 2004-11-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors J.Med.Chem., 48, 2005
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2MQI
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![BU of 2mqi by Molmil](/molmil-images/mine/2mqi) | |
2MRK
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![BU of 2mrk by Molmil](/molmil-images/mine/2mrk) | Fyn SH2 domain in complex with the natural inhibitory phosphotyrosine peptide | Descriptor: | C-terminal Tyrosine-protein kinase Fyn, Tyrosine-protein kinase Fyn | Authors: | Huculeci, R, Buts, L, Lenaerts, A.J, van Nuland, N. | Deposit date: | 2014-07-09 | Release date: | 2015-07-15 | Last modified: | 2016-12-14 | Method: | SOLUTION NMR | Cite: | Dynamically Coupled Residues within the SH2 Domain of FYN Are Key to Unlocking Its Activity. Structure, 24, 2016
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2MRJ
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![BU of 2mrj by Molmil](/molmil-images/mine/2mrj) | |
3OF0
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![BU of 3of0 by Molmil](/molmil-images/mine/3of0) | |