5K5N
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![BU of 5k5n by Molmil](/molmil-images/mine/5k5n) | Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor | Descriptor: | 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide, Glycogen synthase kinase-3 beta, SULFATE ION | Authors: | Kurumbail, R.G, Chang, J.S. | Deposit date: | 2016-05-23 | Release date: | 2016-09-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Highly Selective Glycogen Synthase Kinase-3 Inhibitor (PF-04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging. Angew.Chem.Int.Ed.Engl., 55, 2016
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7XZR
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![BU of 7xzr by Molmil](/molmil-images/mine/7xzr) | Crystal structure of TNIK-AMPPNP-thiopeptide TP15 complex | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ... | Authors: | Hamada, K, Vinogradov, A.A, Zhang, Y, Chang, J.S, Nishimura, H, Goto, Y, Onaka, H, Suga, H, Ogata, K, Sengoku, T. | Deposit date: | 2022-06-03 | Release date: | 2022-10-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | De Novo Discovery of Thiopeptide Pseudo-natural Products Acting as Potent and Selective TNIK Kinase Inhibitors. J.Am.Chem.Soc., 144, 2022
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7XZQ
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![BU of 7xzq by Molmil](/molmil-images/mine/7xzq) | Crystal structure of TNIK-thiopeptide TP1 complex | Descriptor: | 1,4-BUTANEDIOL, TRAF2 and NCK-interacting protein kinase, thiopeptide TP1 | Authors: | Hamada, K, Vinogradov, A.A, Zhang, Y, Chang, J.S, Nishimura, H, Goto, Y, Onaka, H, Suga, H, Ogata, K, Sengoku, T. | Deposit date: | 2022-06-03 | Release date: | 2022-10-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | De Novo Discovery of Thiopeptide Pseudo-natural Products Acting as Potent and Selective TNIK Kinase Inhibitors. J.Am.Chem.Soc., 144, 2022
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8E4Y
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![BU of 8e4y by Molmil](/molmil-images/mine/8e4y) | Cryo-EM structure of human glycerol-3-phosphate acyltransferase 1 (GPAT1) in complex with 2-oxohexadecyl-CoA | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate, Glycerol-3-phosphate acyltransferase 1, mitochondrial, ... | Authors: | Johnson, Z.L, Wasilko, D.J, Ammirati, M, Chang, J.S, Han, S, Wu, H. | Deposit date: | 2022-08-19 | Release date: | 2022-12-21 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural basis of the acyl-transfer mechanism of human GPAT1. Nat.Struct.Mol.Biol., 30, 2023
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8E50
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![BU of 8e50 by Molmil](/molmil-images/mine/8e50) | Cryo-EM structure of human glycerol-3-phosphate acyltransferase 1 (GPAT1) in complex with CoA and palmitoyl-LPA | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate, COENZYME A, Glycerol-3-phosphate acyltransferase 1, ... | Authors: | Wasilko, D.J, Johnson, Z.L, Ammirati, M, Chang, J.S, Han, S, Wu, H. | Deposit date: | 2022-08-19 | Release date: | 2022-12-21 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.67 Å) | Cite: | Structural basis of the acyl-transfer mechanism of human GPAT1. Nat.Struct.Mol.Biol., 30, 2023
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4E3Q
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![BU of 4e3q by Molmil](/molmil-images/mine/4e3q) | PMP-bound form of Aminotransferase crystal structure from Vibrio fluvialis | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, BENZAMIDINE, Pyruvate transaminase, ... | Authors: | Midelfort, K.S, Kumar, R, Han, S, Karmilowicz, M.J, McConnell, K, Gehlhaar, D.K, Mistry, A, Chang, J.S, Anderson, M, Vilalobos, A, Minshull, J, Govindarajan, S, Wong, J.W. | Deposit date: | 2012-03-10 | Release date: | 2012-10-10 | Last modified: | 2013-01-02 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin. Protein Eng.Des.Sel., 26, 2013
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4E3R
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![BU of 4e3r by Molmil](/molmil-images/mine/4e3r) | PLP-bound aminotransferase mutant crystal structure from Vibrio fluvialis | Descriptor: | Pyruvate transaminase, SODIUM ION, SULFATE ION | Authors: | Midelfort, K.S, Kumar, R, Han, S, Karmilowicz, M.J, McConnell, K, Gehlhaar, D.K, Mistry, A, Chang, J.S, Anderson, M, Vilalobos, A, Minshull, J, Govindarajan, S, Wong, J.W. | Deposit date: | 2012-03-10 | Release date: | 2012-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin. Protein Eng.Des.Sel., 26, 2013
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3O45
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![BU of 3o45 by Molmil](/molmil-images/mine/3o45) | Crystal Structure of 101F Fab Bound to 17-mer Peptide Epitope | Descriptor: | Fusion glycoprotein F1, Mouse monoclonal antibody 101F 101F Fab heavy chain, Mouse monoclonal antibody 101F 101F Fab light chain, ... | Authors: | McLellan, J.S, Chen, M, Chang, J.S, Yang, Y, Kim, A, Graham, B.S, Kwong, P.D. | Deposit date: | 2010-07-26 | Release date: | 2010-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.872 Å) | Cite: | Structure of a Major Antigenic Site on the Respiratory Syncytial Virus Fusion Glycoprotein in Complex with Neutralizing Antibody 101F. J.Virol., 84, 2010
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3O41
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![BU of 3o41 by Molmil](/molmil-images/mine/3o41) | Crystal Structure of 101F Fab Bound to 15-mer Peptide Epitope | Descriptor: | Fusion glycoprotein F1, Mouse monoclonal antibody 101F Fab heavy chain, Mouse monoclonal antibody 101F Fab light chain, ... | Authors: | McLellan, J.S, Chen, M, Chang, J.S, Yang, Y, Kim, A, Graham, B.S, Kwong, P.D. | Deposit date: | 2010-07-26 | Release date: | 2010-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of a Major Antigenic Site on the Respiratory Syncytial Virus Fusion Glycoprotein in Complex with Neutralizing Antibody 101F. J.Virol., 84, 2010
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5UIS
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![BU of 5uis by Molmil](/molmil-images/mine/5uis) | Crystal structure of IRAK4 in complex with compound 12 | Descriptor: | 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIQ
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![BU of 5uiq by Molmil](/molmil-images/mine/5uiq) | Crystal structure of IRAK4 in complex with compound 9 | Descriptor: | 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIU
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![BU of 5uiu by Molmil](/molmil-images/mine/5uiu) | Crystal structure of IRAK4 in complex with compound 30 | Descriptor: | 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIR
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![BU of 5uir by Molmil](/molmil-images/mine/5uir) | Crystal structure of IRAK4 in complex with compound 11 | Descriptor: | 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIT
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![BU of 5uit by Molmil](/molmil-images/mine/5uit) | Crystal structure of IRAK4 in complex with compound 14 | Descriptor: | 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Chang, J.S. | Deposit date: | 2017-01-14 | Release date: | 2017-05-24 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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3TUD
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![BU of 3tud by Molmil](/molmil-images/mine/3tud) | Crystal structure of SYK kinase domain with N-(4-methyl-3-(8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)phenyl)-3-(trifluoromethyl)benzamide | Descriptor: | N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide, Tyrosine-protein kinase SYK | Authors: | Lovering, F, McDonald, J, Whitlock, G, Glossop, P, Phillips, C, Sabnis, Y, Ryan, M, Fitz, L, Lee, J, Chang, J.S, Han, S, Kurumbail, R, Thorarenson, A. | Deposit date: | 2011-09-16 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Identification of Type-II Inhibitors Using Kinase Structures. Chem.Biol.Drug Des., 80, 2012
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3TUC
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![BU of 3tuc by Molmil](/molmil-images/mine/3tuc) | Crystal structure of SYK kinase domain with 1-benzyl-N-(5-(6,7-dimethoxyquinolin-4-yloxy)pyridin-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide | Descriptor: | 1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide, Tyrosine-protein kinase SYK | Authors: | Lovering, F, McDonald, J, Whitlock, G, Glossop, P, Phillips, C, Sabnis, Y, Ryan, M, Fitz, L, Lee, J, Chang, J.S, Han, S, Kurumbail, R, Thorarenson, A. | Deposit date: | 2011-09-16 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of Type-II Inhibitors Using Kinase Structures. Chem.Biol.Drug Des., 80, 2012
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3JSL
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![BU of 3jsl by Molmil](/molmil-images/mine/3jsl) | |
1G53
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![BU of 1g53 by Molmil](/molmil-images/mine/1g53) | CARBONIC ANHYDRASE II COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,6-DIFLUOROPHENYL)METHYL]-BENZAMIDE | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-(2,6-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE, ... | Authors: | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | Deposit date: | 2000-10-30 | Release date: | 2000-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Contribution of Flourine to Protein-ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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1G3Z
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![BU of 1g3z by Molmil](/molmil-images/mine/1g3z) | CARBONIC ANHYDRASE II (F131V) | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, ZINC ION | Authors: | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | Deposit date: | 2000-10-25 | Release date: | 2000-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Contribution of Fluorine to Protein-Ligand Affinity in the Binding of Fluoroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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1G1D
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![BU of 1g1d by Molmil](/molmil-images/mine/1g1d) | CARBONIC ANHYDRASE II COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2-FLUOROPHENYL)METHYL]-BENZAMIDE | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-(2-FLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE, ... | Authors: | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | Deposit date: | 2000-10-11 | Release date: | 2000-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Contribution of Fluorine to Protein-Ligand Affinity in the Binding of Fluoroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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3JSN
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![BU of 3jsn by Molmil](/molmil-images/mine/3jsn) | |
1G45
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![BU of 1g45 by Molmil](/molmil-images/mine/1g45) | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2-FLUOROPHENYL)METHYL]-BENZAMIDE | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-(2-FLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE, ... | Authors: | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | Deposit date: | 2000-10-26 | Release date: | 2000-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Contribution of Flourine to Protein-ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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1G4J
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![BU of 1g4j by Molmil](/molmil-images/mine/1g4j) | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,3,4,5,6-PENTAFLUOROPHENYL)METHYL]-BENZAMIDE | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-(2,3,4,5,6-PENTAFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE, ... | Authors: | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | Deposit date: | 2000-10-27 | Release date: | 2000-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Contribution of Flourine to Protein-ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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1G4O
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![BU of 1g4o by Molmil](/molmil-images/mine/1g4o) | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-PHENYLMETHYLBENZAMIDE | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-BENZYL-4-SULFAMOYL-BENZAMIDE, ... | Authors: | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | Deposit date: | 2000-10-27 | Release date: | 2000-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Contribution of Flourine to Protein-ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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1G46
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![BU of 1g46 by Molmil](/molmil-images/mine/1g46) | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,3-DIFLUOROPHENYL)METHYL]-BENZAMIDE | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE, ... | Authors: | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | Deposit date: | 2000-10-26 | Release date: | 2000-11-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Contribution of Flourine to Protein-ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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