3DSH
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![BU of 3dsh by Molmil](/molmil-images/mine/3dsh) | Crystal structure of dimeric interferon regulatory factor 5 (IRF-5) transactivation domain | Descriptor: | Interferon regulatory factor 5 | Authors: | Chen, W, Lam, S.S, Srinath, H, Jiang, Z, Correia, J.J, Schiffer, C, Fitzgerald, K.A, Lin, K, Royer Jr, W.E. | Deposit date: | 2008-07-12 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insights into interferon regulatory factor activation from the crystal structure of dimeric IRF5. Nat.Struct.Mol.Biol., 15, 2008
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1U7V
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![BU of 1u7v by Molmil](/molmil-images/mine/1u7v) | Crystal Structure of the phosphorylated Smad2/Smad4 heterotrimeric complex | Descriptor: | Mothers against decapentaplegic homolog 2, Mothers against decapentaplegic homolog 4 | Authors: | Chacko, B.M, Qin, B.Y, Tiwari, A, Shi, G, Lam, S, Hayward, L.J, de Caestecker, M, Lin, K. | Deposit date: | 2004-08-04 | Release date: | 2004-09-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis of heteromeric smad protein assembly in tgf-Beta signaling Mol.Cell, 15, 2004
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1U7F
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![BU of 1u7f by Molmil](/molmil-images/mine/1u7f) | Crystal Structure of the phosphorylated Smad3/Smad4 heterotrimeric complex | Descriptor: | Mothers against decapentaplegic homolog 3, Mothers against decapentaplegic homolog 4 | Authors: | Chacko, B.M, Qin, B.Y, Tiwari, A, Shi, G, Lam, S, Hayward, L.J, de Caestecker, M, Lin, K. | Deposit date: | 2004-08-03 | Release date: | 2004-09-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis of heteromeric smad protein assembly in tgf-Beta signaling Mol.Cell, 15, 2004
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5VZ5
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![BU of 5vz5 by Molmil](/molmil-images/mine/5vz5) | Crystal structure of an anaplastic lymphoma kinase-derived neuroblastoma tumor antigen bound to the Human Major Histocompatibility Complex Class I molecule HLA-B*1501 | Descriptor: | Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ... | Authors: | Toor, J, Rao, A.A, Salama, S, Tripathi, S, Haussler, D, Sgourakis, N.G. | Deposit date: | 2017-05-26 | Release date: | 2018-03-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5901 Å) | Cite: | A Recurrent Mutation in Anaplastic Lymphoma Kinase with Distinct Neoepitope Conformations. Front Immunol, 9, 2018
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1WCK
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![BU of 1wck by Molmil](/molmil-images/mine/1wck) | Crystal structure of the C-terminal domain of BclA, the major antigen of the exosporium of the Bacillus anthracis spore. | Descriptor: | BCLA PROTEIN, CACODYLATE ION | Authors: | Rety, S, Salamitou, S, Augusto, L.A, Chaby, R, Lehegarat, F, Lewit-Bentley, A. | Deposit date: | 2004-11-17 | Release date: | 2005-10-25 | Last modified: | 2019-03-06 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | The Crystal Structure of the Bacillus Anthracis Spore Surface Protein Bcla Shows Remarkable Similarity to Mammalian Proteins. J.Biol.Chem., 280, 2005
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7CJG
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![BU of 7cjg by Molmil](/molmil-images/mine/7cjg) | Structural and kinetic characterization of Porphyromonas gingivalis glutaminyl cyclase | Descriptor: | 5,6-DIMETHYLBENZIMIDAZOLE, GLYCEROL, Glutamine cyclotransferase-related protein, ... | Authors: | Ruiz-Carrillo, D, Lamers, S, Feng, Q, Yu, S, Sun, B, Jiang, J, Lukman, M. | Deposit date: | 2020-07-10 | Release date: | 2021-05-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and kinetic characterization of Porphyromonas gingivalis glutaminyl cyclase. Biol.Chem., 402, 2021
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7CJE
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![BU of 7cje by Molmil](/molmil-images/mine/7cje) | Structural and kinetic characterization of Porphyromonas gingivalis glutaminyl cyclase | Descriptor: | GLYCEROL, Glutamine cyclotransferase-related protein, MAGNESIUM ION, ... | Authors: | Ruiz-Carrillo, D, Lamers, S, Feng, Q, Yu, S, Sun, B, Jiang, J, Lukman, M. | Deposit date: | 2020-07-10 | Release date: | 2021-05-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.950007 Å) | Cite: | Structural and kinetic characterization of Porphyromonas gingivalis glutaminyl cyclase. Biol.Chem., 402, 2021
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6X5J
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![BU of 6x5j by Molmil](/molmil-images/mine/6x5j) | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | Descriptor: | 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, CITRIC ACID, Coagulation factor IX, ... | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | Deposit date: | 2020-05-26 | Release date: | 2020-06-24 | Method: | X-RAY DIFFRACTION (2.513 Å) | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6X5L
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![BU of 6x5l by Molmil](/molmil-images/mine/6x5l) | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | Descriptor: | 4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ... | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | Deposit date: | 2020-05-26 | Release date: | 2020-06-24 | Method: | X-RAY DIFFRACTION (2.246 Å) | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6X5P
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![BU of 6x5p by Molmil](/molmil-images/mine/6x5p) | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | Descriptor: | 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ... | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | Deposit date: | 2020-05-26 | Release date: | 2020-06-24 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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5TXS
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![BU of 5txs by Molmil](/molmil-images/mine/5txs) | Crystal structure of an anaplastic lymphoma kinase-derived neuroblastoma tumor antigen bound to the Human Major Histocompatibility Complex Class I molecule HLA-B*1501 | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-15 alpha chain, ... | Authors: | Toor, J, Rao, A.A, Salama, S, Tripathi, S, Haussler, D, Sgourakis, N.G. | Deposit date: | 2016-11-17 | Release date: | 2017-11-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.697 Å) | Cite: | A Recurrent Mutation in Anaplastic Lymphoma Kinase with Distinct Neoepitope Conformations. Front Immunol, 9, 2018
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5O67
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![BU of 5o67 by Molmil](/molmil-images/mine/5o67) | Crystal structure of the FapF polypeptide transporter - F103A mutant | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, FapF, LAURYL DIMETHYLAMINE-N-OXIDE | Authors: | Rouse, S.L, Hare, S, Lambert, S, Morgan, R.M.L, Hawthorne, W.J, Berry, J, Matthews, S.J. | Deposit date: | 2017-06-05 | Release date: | 2017-08-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | A new class of hybrid secretion system is employed in Pseudomonas amyloid biogenesis. Nat Commun, 8, 2017
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5O68
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![BU of 5o68 by Molmil](/molmil-images/mine/5o68) | Crystal Structure of the Pseudomonas functional amyloid secretion protein FapF - R157A mutant | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, FapF, LAURYL DIMETHYLAMINE-N-OXIDE | Authors: | Rouse, S.L, Hare, S, Lambert, S, Morgan, R.M.L, Hawthorne, W.J, Berry, J, Matthews, S.J. | Deposit date: | 2017-06-05 | Release date: | 2017-08-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.08 Å) | Cite: | A new class of hybrid secretion system is employed in Pseudomonas amyloid biogenesis. Nat Commun, 8, 2017
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5NHF
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![BU of 5nhf by Molmil](/molmil-images/mine/5nhf) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2017-05-10 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHJ
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![BU of 5nhj by Molmil](/molmil-images/mine/5nhj) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHP
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![BU of 5nhp by Molmil](/molmil-images/mine/5nhp) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-22 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHL
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![BU of 5nhl by Molmil](/molmil-images/mine/5nhl) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHH
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![BU of 5nhh by Molmil](/molmil-images/mine/5nhh) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHO
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![BU of 5nho by Molmil](/molmil-images/mine/5nho) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-22 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NGU
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![BU of 5ngu by Molmil](/molmil-images/mine/5ngu) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-20 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHV
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![BU of 5nhv by Molmil](/molmil-images/mine/5nhv) | Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-22 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5O65
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![BU of 5o65 by Molmil](/molmil-images/mine/5o65) | Crystal Structure of the Pseudomonas functional amyloid secretion protein FapF | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, FapF, LAURYL DIMETHYLAMINE-N-OXIDE, ... | Authors: | Rouse, S.L, Hare, S, Lambert, S, Morgan, R.M.L, Hawthorne, W.J, Berry, J, Matthews, S.J. | Deposit date: | 2017-06-05 | Release date: | 2017-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A new class of hybrid secretion system is employed in Pseudomonas amyloid biogenesis. Nat Commun, 8, 2017
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4TYH
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![BU of 4tyh by Molmil](/molmil-images/mine/4tyh) | Ternary complex of P38 and MK2 with a P38 inhibitor | Descriptor: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14, N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide | Authors: | Cumming, J.G, Debreczeni, J.E, Edfeldt, F, Evertsson, F, Harrison, M, Holdgate, G, James, M, Lamont, S, Oldham, K, Sullivan, J.E, Wells, S. | Deposit date: | 2014-07-08 | Release date: | 2015-07-22 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of substrate selective, ATP-competitive P38 alpha MAP kinase inhibitors To Be Published
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4UFI
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![BU of 4ufi by Molmil](/molmil-images/mine/4ufi) | Mouse Galactocerebrosidase complexed with aza-galacto-fagomine AGF | Descriptor: | (3R,4S,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Hill, C.H, Viuff, A.H, Spratley, S.J, Salamone, S, Christensen, S.H, Read, R.J, Moriarty, N.W, Jensen, H.H, Deane, J.E. | Deposit date: | 2015-03-17 | Release date: | 2015-03-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Azasugar Inhibitors as Pharmacological Chaperones for Krabbe Disease. Chem.Sci., 6, 2015
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4UFK
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![BU of 4ufk by Molmil](/molmil-images/mine/4ufk) | Mouse Galactocerebrosidase complexed with dideoxy-imino-lyxitol DIL | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Hill, C.H, Viuff, A.H, Spratley, S.J, Salamone, S, Christensen, S.H, Read, R.J, Moriarty, N.W, Jensen, H.H, Deane, J.E. | Deposit date: | 2015-03-17 | Release date: | 2015-03-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.402 Å) | Cite: | Azasugar Inhibitors as Pharmacological Chaperones for Krabbe Disease. Chem.Sci., 6, 2015
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