6O8I
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![BU of 6o8i by Molmil](/molmil-images/mine/6o8i) | BTK In Complex With Inhibitor | Descriptor: | 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide, Tyrosine-protein kinase BTK | Authors: | Pokross, M, Tebben, A.J, Watterson, S.H. | Deposit date: | 2019-03-11 | Release date: | 2019-04-03 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of Branebrutinib (BMS-986195): A Strategy for Identifying a Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton's Tyrosine Kinase (BTK). J. Med. Chem., 62, 2019
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7RJ8
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![BU of 7rj8 by Molmil](/molmil-images/mine/7rj8) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | Authors: | Pokross, M, Muckelbauer, J. | Deposit date: | 2021-07-20 | Release date: | 2022-02-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem., 65, 2022
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1D5N
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![BU of 1d5n by Molmil](/molmil-images/mine/1d5n) | CRYSTAL STRUCTURE OF E. COLI MNSOD AT 100K | Descriptor: | MANGANESE (II) ION, PROTEIN (MANGANESE SUPEROXIDE DISMUTASE) | Authors: | Borgstahl, G.E.O, Pokross, M, Chehab, R, Sekher, A, Snell, E.H. | Deposit date: | 1999-10-08 | Release date: | 2000-03-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Cryo-trapping the six-coordinate, distorted-octahedral active site of manganese superoxide dismutase. J.Mol.Biol., 296, 2000
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4PTC
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![BU of 4ptc by Molmil](/molmil-images/mine/4ptc) | Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b | Descriptor: | 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | Deposit date: | 2014-03-10 | Release date: | 2015-04-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.711 Å) | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett., 25, 2015
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4PTE
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![BU of 4pte by Molmil](/molmil-images/mine/4pte) | Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b | Descriptor: | Glycogen synthase kinase-3 beta, N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | Deposit date: | 2014-03-10 | Release date: | 2015-04-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.033 Å) | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett., 25, 2015
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4PTG
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![BU of 4ptg by Molmil](/molmil-images/mine/4ptg) | Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b | Descriptor: | 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | Deposit date: | 2014-03-10 | Release date: | 2015-04-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.361 Å) | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett., 25, 2015
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3RYE
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![BU of 3rye by Molmil](/molmil-images/mine/3rye) | Human FDPS Synthase in Complex with a N-Methyl Pyridinum Bisphosphonate | Descriptor: | 3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium, Farnesyl pyrophosphate synthase, MAGNESIUM ION, ... | Authors: | Evdokimov, A.G, Barnett, B.L, Ebetino, F.H, Pokross, M. | Deposit date: | 2011-05-11 | Release date: | 2011-06-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Human FDPS Synthase in Complex with a N-Methyl Pyridinum Bisphosphonate To be Published
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3S4J
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![BU of 3s4j by Molmil](/molmil-images/mine/3s4j) | Human FDPS Synthase in Complex with a Rigid Analog of Risedronate | Descriptor: | 6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid), Farnesyl pyrophosphate synthase, MAGNESIUM ION, ... | Authors: | Evdokimov, A.G, Barnett, B.L, Ebetino, F.H, Pokross, M. | Deposit date: | 2011-05-19 | Release date: | 2011-06-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Human FDPS Synthase in Complex with a Rigid Analog of Risedronate To be Published
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1ORY
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![BU of 1ory by Molmil](/molmil-images/mine/1ory) | FLAGELLAR EXPORT CHAPERONE IN COMPLEX WITH ITS COGNATE BINDING PARTNER | Descriptor: | Flagellin, PHOSPHATE ION, flagellar protein FliS | Authors: | Evdokimov, A.G, Phan, J, Tropea, J.E, Routzahn, K.M, Peters III, H.K, Pokross, M, Waugh, D.S. | Deposit date: | 2003-03-17 | Release date: | 2003-09-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Similar modes of polypeptide recognition by export chaperones in flagellar biosynthesis and type III secretion Nat.Struct.Biol., 10, 2003
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1ORJ
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![BU of 1orj by Molmil](/molmil-images/mine/1orj) | FLAGELLAR EXPORT CHAPERONE | Descriptor: | flagellar protein FliS | Authors: | Evdokimov, A.G, Phan, J, Tropea, J.E, Routzahn, K.M, Peters III, H.K, Pokross, M, Waugh, D.S. | Deposit date: | 2003-03-13 | Release date: | 2003-09-16 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Similar modes of polypeptide recognition by export chaperones in flagellar biosynthesis and type III secretion Nat.Struct.Biol., 10, 2003
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2RAH
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![BU of 2rah by Molmil](/molmil-images/mine/2rah) | Human FDPS synthase in complex with novel inhibitor | Descriptor: | Farnesyl pyrophosphate synthetase, MAGNESIUM ION, SULFATE ION, ... | Authors: | Evdokimov, A.G, Barnett, B.L, Ebetino, F.H, Pokross, M. | Deposit date: | 2007-09-15 | Release date: | 2007-09-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human FDPS synthase in complex with novel inhibitor To be Published
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2VF6
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![BU of 2vf6 by Molmil](/molmil-images/mine/2vf6) | Human FDPS synthase in complex with minodronate | Descriptor: | (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID), FARNESYL PYROPHOSPHATE SYNTHETASE, MAGNESIUM ION | Authors: | Evdokimov, A.G, Barnett, B.L, Ebetino, F.H, Pokross, M. | Deposit date: | 2007-10-31 | Release date: | 2007-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Human Fdps Synthase in Complex with Novel Inhibitor To be Published
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2HC1
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![BU of 2hc1 by Molmil](/molmil-images/mine/2hc1) | Engineered catalytic domain of protein tyrosine phosphatase HPTPbeta. | Descriptor: | ACETATE ION, CHLORIDE ION, Receptor-type tyrosine-protein phosphatase beta | Authors: | Evdokimov, A.G, Pokross, M, Walter, R, Mekel, M. | Deposit date: | 2006-06-14 | Release date: | 2006-06-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr.,Sect.D, 62, 2006
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2HC2
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![BU of 2hc2 by Molmil](/molmil-images/mine/2hc2) | Engineered protein tyrosine phosphatase beta catalytic domain | Descriptor: | MAGNESIUM ION, Receptor-type tyrosine-protein phosphatase beta, SODIUM ION | Authors: | Evdokimov, A.G, Pokross, M, Walter, R, Mekel, M. | Deposit date: | 2006-06-15 | Release date: | 2006-06-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr.,Sect.D, 62, 2006
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6OKO
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![BU of 6oko by Molmil](/molmil-images/mine/6oko) | |
5BPY
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![BU of 5bpy by Molmil](/molmil-images/mine/5bpy) | |
5BQ0
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![BU of 5bq0 by Molmil](/molmil-images/mine/5bq0) | |
5F94
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![BU of 5f94 by Molmil](/molmil-images/mine/5f94) | Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide | Descriptor: | 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M. | Deposit date: | 2015-12-09 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors. J.Med.Chem., 59, 2016
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5F95
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![BU of 5f95 by Molmil](/molmil-images/mine/5f95) | Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide | Descriptor: | 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Kish, K, Luo, G, Dubowchick, G.M. | Deposit date: | 2015-12-09 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.525 Å) | Cite: | Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors. J.Med.Chem., 59, 2016
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7RJ6
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![BU of 7rj6 by Molmil](/molmil-images/mine/7rj6) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | (1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | Authors: | Muckelbauer, J. | Deposit date: | 2021-07-20 | Release date: | 2022-02-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.132 Å) | Cite: | Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem., 65, 2022
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7RJ7
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![BU of 7rj7 by Molmil](/molmil-images/mine/7rj7) | |
2I4H
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![BU of 2i4h by Molmil](/molmil-images/mine/2i4h) | Structural studies of protein tyrosine phosphatase beta catalytic domain co-crystallized with a sulfamic acid inhibitor | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE, ... | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | Deposit date: | 2006-08-21 | Release date: | 2006-08-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr.,Sect.D, 62, 2006
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2I3U
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![BU of 2i3u by Molmil](/molmil-images/mine/2i3u) | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | Descriptor: | Receptor-type tyrosine-protein phosphatase beta | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | Deposit date: | 2006-08-20 | Release date: | 2006-08-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr.,Sect.D, 62, 2006
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2I4E
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![BU of 2i4e by Molmil](/molmil-images/mine/2i4e) | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | Descriptor: | Receptor-type tyrosine-protein phosphatase beta, VANADATE ION | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | Deposit date: | 2006-08-21 | Release date: | 2006-08-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr.,Sect.D, 62, 2006
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2I4G
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![BU of 2i4g by Molmil](/molmil-images/mine/2i4g) | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with a sulfamic acid (soaking experiment) | Descriptor: | CHLORIDE ION, N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE, Receptor-type tyrosine-protein phosphatase beta | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | Deposit date: | 2006-08-21 | Release date: | 2006-08-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery. Acta Crystallogr.,Sect.D, 62, 2006
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