7ZH8
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![BU of 7zh8 by Molmil](/molmil-images/mine/7zh8) | DYRK1a in Complex with a Bromo-Triazolo-Pyridine | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine, CHLORIDE ION, ... | Authors: | Dammann, M, Stahlecker, J, Stehle, T, Boeckler, F.M. | Deposit date: | 2022-04-05 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes. J.Med.Chem., 65, 2022
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3DSI
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![BU of 3dsi by Molmil](/molmil-images/mine/3dsi) | Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase (AOS, cytochrome P450 74A, CYP74A) Complexed with 13(S)-HOT at 1.60 A resolution | Descriptor: | (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid, Cytochrome P450 74A, chloroplast, ... | Authors: | Lee, D.S, Nioche, P, Raman, C.S. | Deposit date: | 2008-07-12 | Release date: | 2008-08-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural insights into the evolutionary paths of oxylipin biosynthetic enzymes Nature, 455, 2008
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5DI3
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![BU of 5di3 by Molmil](/molmil-images/mine/5di3) | Crystal structure of Arl13B in complex with Arl3 of Chlamydomonas reinhardtii | Descriptor: | ADP-ribosylation factor-like protein 13B, ADP-ribosylation factor-like protein 3, MAGNESIUM ION, ... | Authors: | Gotthardt, K, Lokaj, M, Falk, N, Koerner, C, Giessl, A, Wittinghofer, A. | Deposit date: | 2015-08-31 | Release date: | 2015-11-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A G-protein activation cascade from Arl13B to Arl3 and implications for ciliary targeting of lipidated proteins. Elife, 4, 2015
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6UNG
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![BU of 6ung by Molmil](/molmil-images/mine/6ung) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I.F. | Deposit date: | 2019-10-11 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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5DEY
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![BU of 5dey by Molmil](/molmil-images/mine/5dey) | Crystal structure of PAK1 in complex with an inhibitor compound G-5555 | Descriptor: | 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase PAK 1 | Authors: | Oh, A, Tam, C, Wang, W. | Deposit date: | 2015-08-26 | Release date: | 2016-01-27 | Last modified: | 2016-06-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety. Acs Med.Chem.Lett., 6, 2015
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3DU8
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![BU of 3du8 by Molmil](/molmil-images/mine/3du8) | Crystal structure of GSK-3 beta in complex with NMS-869553A | Descriptor: | (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Glycogen synthase kinase-3 beta | Authors: | Bossi, R.T. | Deposit date: | 2008-07-17 | Release date: | 2009-03-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery. J.Med.Chem., 52, 2009
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5DFS
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![BU of 5dfs by Molmil](/molmil-images/mine/5dfs) | Crystal structure of Spider Monkey Cytochrome C at 1.15 Angstrom | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cytochrome c, ... | Authors: | MOU, T.C, McClelland, L.J, Jeakins-Cooley, M.E, Goldes, M.E, SPRANG, S.R, BOWLER, B.E. | Deposit date: | 2015-08-27 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Disruption of a hydrogen bond network in human versus spider monkey cytochrome c affects heme crevice stability. J.Inorg.Biochem., 158, 2016
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8BW6
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![BU of 8bw6 by Molmil](/molmil-images/mine/8bw6) | Titin FnIII-domain I110 (I/A6) from the MIR region | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Mayans, O, Fleming, J.R. | Deposit date: | 2022-12-06 | Release date: | 2023-02-15 | Last modified: | 2023-03-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Immunological and Structural Characterization of Titin Main Immunogenic Region; I110 Domain Is the Target of Titin Antibodies in Myasthenia Gravis. Biomedicines, 11, 2023
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6UNJ
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![BU of 6unj by Molmil](/molmil-images/mine/6unj) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2019-10-12 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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5DJ7
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![BU of 5dj7 by Molmil](/molmil-images/mine/5dj7) | |
3DV3
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![BU of 3dv3 by Molmil](/molmil-images/mine/3dv3) | MEK1 with PF-04622664 Bound | Descriptor: | 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Kazmirski, S.L, Kothe, M, Ding, Y.-H. | Deposit date: | 2008-07-18 | Release date: | 2009-07-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK? Bioorg.Med.Chem.Lett., 19, 2009
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6FQR
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![BU of 6fqr by Molmil](/molmil-images/mine/6fqr) | |
6ULM
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![BU of 6ulm by Molmil](/molmil-images/mine/6ulm) | Crystal structure of human cadherin 17 EC1-2 | Descriptor: | CALCIUM ION, Cadherin-17 | Authors: | Gray, M.E, Sotomayor, M. | Deposit date: | 2019-10-08 | Release date: | 2021-03-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of the nonclassical cadherin-17 N-terminus and implications for its adhesive binding mechanism. Acta Crystallogr.,Sect.F, 77, 2021
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6FLV
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![BU of 6flv by Molmil](/molmil-images/mine/6flv) | |
6HGB
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![BU of 6hgb by Molmil](/molmil-images/mine/6hgb) | Influenza A virus N6 neuraminidase native structure (Duck/England/56). | 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: | Salinger, M.T, Hobbs, J.R, Murray, J.W, Laver, W.G, Kuhn, P, Garman, E.F. | Deposit date: | 2018-08-23 | Release date: | 2018-09-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | High Resolution Structures of Viral Neuraminidase with Drugs Bound in the Active Site. (In preparation) To Be Published
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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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3DVQ
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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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3E0P
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![BU of 3e0p by Molmil](/molmil-images/mine/3e0p) | The X-ray structure of Human Prostasin in complex with a covalent benzoxazole inhibitor | Descriptor: | GLYCEROL, Prostasin, benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate | Authors: | Spraggon, G, Hornsby, M, Shipway, A, Harris, J.L, Lesley, S.A. | Deposit date: | 2008-07-31 | Release date: | 2008-09-09 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design. Bioorg.Med.Chem.Lett., 18, 2008
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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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8BQP
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![BU of 8bqp by Molmil](/molmil-images/mine/8bqp) | Hen Egg-White Lysozyme (HEWL) complexed with methyl-functionalised Anderson-Evans polyoxometalate | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | Authors: | Lentink, S, Salazar Marcano, D.E, Moussawi, M.A, Vandebroek, L, Van Meervelt, L, Parac-Vogt, T.N. | Deposit date: | 2022-11-21 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Fine-tuning non-covalent interactions between hybrid metal-oxo clusters and proteins. Faraday Disc.Chem.Soc, 244, 2023
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3DW1
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![BU of 3dw1 by Molmil](/molmil-images/mine/3dw1) | |
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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8BQT
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![BU of 8bqt by Molmil](/molmil-images/mine/8bqt) | Hen Egg-White Lysozyme (HEWL) complexed with two methyl-functionalised Anderson-Evans polyoxometalates | Descriptor: | CHLORIDE ION, Lysozyme C, Mn-Mo(6)-O(24)-C(10) cluster | Authors: | Lentink, S, Salazar Marcano, D.E, Moussawi, M.A, Vandebroek, L, Van Meervelt, L, Parac-Vogt, T.N. | Deposit date: | 2022-11-21 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Fine-tuning non-covalent interactions between hybrid metal-oxo clusters and proteins. Faraday Disc.Chem.Soc, 244, 2023
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6HOQ
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![BU of 6hoq by Molmil](/molmil-images/mine/6hoq) | Human protein kinase CK2 alpha in complex with ferulic acid | Descriptor: | 1,2-ETHANEDIOL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, Casein kinase II subunit alpha, ... | Authors: | Battistutta, R, Lolli, G. | Deposit date: | 2018-09-18 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin. Febs J., 287, 2020
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