6P5S
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![BU of 6p5s by Molmil](/molmil-images/mine/6p5s) | HIPK2 kinase domain bound to CX-4945 | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Homeodomain-interacting protein kinase 2 | Authors: | Agnew, C, Liu, L, Jura, N. | Deposit date: | 2019-05-30 | Release date: | 2019-07-31 | Last modified: | 2019-09-25 | Method: | X-RAY DIFFRACTION (2.194 Å) | Cite: | The crystal structure of the protein kinase HIPK2 reveals a unique architecture of its CMGC-insert region. J.Biol.Chem., 294, 2019
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6UNQ
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![BU of 6unq by Molmil](/molmil-images/mine/6unq) | Kinase domain of ALK2-K493A with AMPPNP | Descriptor: | Activin receptor type-1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Agnew, C, Jura, N. | Deposit date: | 2019-10-13 | Release date: | 2021-07-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization. Nat Commun, 12, 2021
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6UNR
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![BU of 6unr by Molmil](/molmil-images/mine/6unr) | Kinase domain of ALK2-K492A/K493A with AMPPNP | Descriptor: | Activin receptor type-1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Agnew, C, Jura, N. | Deposit date: | 2019-10-13 | Release date: | 2021-07-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization. Nat Commun, 12, 2021
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6UNP
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![BU of 6unp by Molmil](/molmil-images/mine/6unp) | Crystal structure of the kinase domain of BMPR2-D485G | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Bone morphogenetic protein receptor type-2, ... | Authors: | Agnew, C, Jura, N. | Deposit date: | 2019-10-13 | Release date: | 2021-07-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization. Nat Commun, 12, 2021
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6UNS
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![BU of 6uns by Molmil](/molmil-images/mine/6uns) | Kinase domain of ALK2-K492A/K493A with LDN-193189 | Descriptor: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Activin receptor type-1 | Authors: | Agnew, C, Jura, N. | Deposit date: | 2019-10-13 | Release date: | 2021-07-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization. Nat Commun, 12, 2021
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3NTN
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![BU of 3ntn by Molmil](/molmil-images/mine/3ntn) | Crystal Structure of UspA1 head and neck domain from Moraxella catarrhalis | Descriptor: | CHLORIDE ION, NICKEL (II) ION, SULFATE ION, ... | Authors: | Conners, R, Zaccai, N, Agnew, C, Burton, N, Brady, R.L. | Deposit date: | 2010-07-05 | Release date: | 2011-07-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Correlation of in situ mechanosensitive responses of the Moraxella catarrhalis adhesin UspA1 with fibronectin and receptor CEACAM1 binding. Proc.Natl.Acad.Sci.USA, 108, 2011
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6CNL
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![BU of 6cnl by Molmil](/molmil-images/mine/6cnl) | Crystal Structure of H105A PGAM5 Dodecamer | Descriptor: | MAGNESIUM ION, PGAM5 Multimerization Motif Peptide, Serine/threonine-protein phosphatase PGAM5, ... | Authors: | Ruiz, K, Agnew, C, Jura, N. | Deposit date: | 2018-03-08 | Release date: | 2019-02-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Functional role of PGAM5 multimeric assemblies and their polymerization into filaments. Nat Commun, 10, 2019
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6OP9
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![BU of 6op9 by Molmil](/molmil-images/mine/6op9) | HER3 pseudokinase domain bound to bosutinib | Descriptor: | 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, Receptor tyrosine-protein kinase erbB-3 | Authors: | Littlefield, P, Agnew, C, Jura, N. | Deposit date: | 2019-04-24 | Release date: | 2019-08-21 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Targetable HER3 functions driving tumorigenic signaling in HER2-amplified cancers. Cell Rep, 38, 2022
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4KVT
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![BU of 4kvt by Molmil](/molmil-images/mine/4kvt) | Crystal structure of a 6-helix coiled coil CC-Hex-L24C | Descriptor: | 6-helix coiled coil CC-Hex-L24C peptide | Authors: | Burton, A.J, Agnew, C, Brady, R.L, Woolfson, D.N. | Deposit date: | 2013-05-23 | Release date: | 2013-08-21 | Last modified: | 2013-09-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Accessibility, Reactivity, and Selectivity of Side Chains within a Channel of de Novo Peptide Assembly. J.Am.Chem.Soc., 135, 2013
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4KVV
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![BU of 4kvv by Molmil](/molmil-images/mine/4kvv) | Crystal structure of an alkylated Cys mutant of CC-Hex | Descriptor: | 6-HELIX COILED COIL CC-HEX-L24C PEPTIDE with an alkylated Cys mutation | Authors: | Burton, A.J, Agnew, C, Brady, R.L, Woolfson, D.N. | Deposit date: | 2013-05-23 | Release date: | 2013-08-21 | Last modified: | 2013-09-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Accessibility, Reactivity, and Selectivity of Side Chains within a Channel of de Novo Peptide Assembly. J.Am.Chem.Soc., 135, 2013
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4KVU
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![BU of 4kvu by Molmil](/molmil-images/mine/4kvu) | Crystal structure of a 6-helix coiled coil CC-Hex-L17C-W224BF | Descriptor: | 6-helix coiled coil CC-Hex-L17C-W224BF, GLYCEROL | Authors: | Burton, A.J, Agnew, C, Brady, R.L, Woolfson, D.N. | Deposit date: | 2013-05-23 | Release date: | 2013-08-21 | Last modified: | 2013-09-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Accessibility, Reactivity, and Selectivity of Side Chains within a Channel of de Novo Peptide Assembly. J.Am.Chem.Soc., 135, 2013
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3R8Q
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![BU of 3r8q by Molmil](/molmil-images/mine/3r8q) | |
6CNI
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![BU of 6cni by Molmil](/molmil-images/mine/6cni) | Crystal structure of H105A PGAM5 dimer | Descriptor: | PHOSPHATE ION, SODIUM ION, Serine/threonine-protein phosphatase PGAM5, ... | Authors: | Ruiz, K, Agnew, C, Jura, N. | Deposit date: | 2018-03-08 | Release date: | 2019-02-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Functional role of PGAM5 multimeric assemblies and their polymerization into filaments. Nat Commun, 10, 2019
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3PR7
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![BU of 3pr7 by Molmil](/molmil-images/mine/3pr7) | |
2QIH
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![BU of 2qih by Molmil](/molmil-images/mine/2qih) | |
5KTV
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![BU of 5ktv by Molmil](/molmil-images/mine/5ktv) | |
9FA6
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![BU of 9fa6 by Molmil](/molmil-images/mine/9fa6) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FAD
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![BU of 9fad by Molmil](/molmil-images/mine/9fad) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FAZ
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![BU of 9faz by Molmil](/molmil-images/mine/9faz) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FB2
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![BU of 9fb2 by Molmil](/molmil-images/mine/9fb2) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-11 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FDI
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![BU of 9fdi by Molmil](/molmil-images/mine/9fdi) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(phenylmethyl)piperidine, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-17 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9F9Z
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![BU of 9f9z by Molmil](/molmil-images/mine/9f9z) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | (2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-09 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (2.279 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FA3
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![BU of 9fa3 by Molmil](/molmil-images/mine/9fa3) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FAL
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![BU of 9fal by Molmil](/molmil-images/mine/9fal) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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9FAY
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![BU of 9fay by Molmil](/molmil-images/mine/9fay) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 67, 2024
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