4OC6
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![BU of 4oc6 by Molmil](/molmil-images/mine/4oc6) | Structure of Cathepsin D with inhibitor 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide, Cathepsin D heavy chain, ... | Authors: | Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B. | Deposit date: | 2014-01-08 | Release date: | 2014-08-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Structure-based optimization of non-peptidic Cathepsin D inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4OMN
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4OMQ
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4OMX
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![BU of 4omx by Molmil](/molmil-images/mine/4omx) | Crystal structure of goat beta-lactoglobulin (trigonal form) | Descriptor: | FORMAMIDE, SULFATE ION, UREA, ... | Authors: | Loch, J.I, Swiatek, S, Czub, M, Ludwikowska, M, Lewinski, K. | Deposit date: | 2014-01-27 | Release date: | 2014-11-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Conformational variability of goat beta-lactoglobulin: Crystallographic and thermodynamic studies. Int.J.Biol.Macromol., 72C, 2014
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5YID
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![BU of 5yid by Molmil](/molmil-images/mine/5yid) | Crystal Structure of KNI-10395 bound Plasmepsin II (PMII) from Plasmodium falciparum | Descriptor: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ... | Authors: | Mishra, V, Rathore, I, Bhaumik, P. | Deposit date: | 2017-10-04 | Release date: | 2018-07-11 | Last modified: | 2019-05-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights. Febs J., 285, 2018
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7CIO
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![BU of 7cio by Molmil](/molmil-images/mine/7cio) | Molecular interactions of cytoplasmic region of CTLA-4 with SH2 domains of PI3-kinase | Descriptor: | Cytotoxic T-lymphocyte protein 4, Phosphatidylinositol 3-kinase regulatory subunit alpha | Authors: | Iiyama, M, Numoto, N, Ogawa, S, Kuroda, M, Morii, H, Abe, R, Ito, N, Oda, M. | Deposit date: | 2020-07-08 | Release date: | 2020-12-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Molecular interactions of the CTLA-4 cytoplasmic region with the phosphoinositide 3-kinase SH2 domains. Mol.Immunol., 131, 2021
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7KYZ
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4OO4
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6JKK
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![BU of 6jkk by Molmil](/molmil-images/mine/6jkk) | Crystal structure of BubR1 kinase domain | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Mitotic checkpoint control protein kinase BUB1 | Authors: | Lin, L, Ye, S, Huang, Y, Liu, X, Zhang, R, Yao, X. | Deposit date: | 2019-03-01 | Release date: | 2019-06-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | BubR1 phosphorylates CENP-E as a switch enabling the transition from lateral association to end-on capture of spindle microtubules. Cell Res., 29, 2019
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5YJ9
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![BU of 5yj9 by Molmil](/molmil-images/mine/5yj9) | Crystal structure of Tribolium castaneum PINK1 kinase domain in complex with AMP-PNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase PINK1, ... | Authors: | Okatsu, K, Sato, Y, Fukai, S. | Deposit date: | 2017-10-09 | Release date: | 2018-07-25 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Structural insights into ubiquitin phosphorylation by PINK1. Sci Rep, 8, 2018
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6DAB
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![BU of 6dab by Molmil](/molmil-images/mine/6dab) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2018-05-01 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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7CPP
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5YJM
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![BU of 5yjm by Molmil](/molmil-images/mine/5yjm) | Human chymase in complex with 7-oxo-3-(phenoxyimino)-1,4-diazepane derivative | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-7-oxo-3-(phenoxyimino)-1,4-diazepane-1-carboxamido)propyl)benzoic acid, ZINC ION, ... | Authors: | Sugawara, H. | Deposit date: | 2017-10-11 | Release date: | 2017-12-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based design, synthesis, and binding mode analysis of novel and potent chymase inhibitors Bioorg. Med. Chem. Lett., 28, 2018
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5YKW
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![BU of 5ykw by Molmil](/molmil-images/mine/5ykw) | Structural basis of the thiol resolving mechanism in yeast mitochondrial 1-Cys peroxiredoxin via glutathione/thioredoxin systems | Descriptor: | Thioredoxin-3, mitochondrial, peptide THR-PRO-VAL-CYS-THR-THR-GLU-VAL | Authors: | Li, C.C, Yang, J, Yang, M.J, Liu, L, Peng, C.T, Li, T, He, L.H, Song, Y.J, Zhu, Y.B, Zhao, N.L, Zhao, C, Bao, R. | Deposit date: | 2017-10-16 | Release date: | 2018-10-24 | Last modified: | 2019-11-06 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structural basis of the thiol resolving mechanism in yeast mitochondrial 1-Cys peroxiredoxin via glutathione/thioredoxin systems to be published
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6DAL
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![BU of 6dal by Molmil](/molmil-images/mine/6dal) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, GLYCEROL, Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2018-05-01 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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5URU
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6JP1
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5V4I
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![BU of 5v4i by Molmil](/molmil-images/mine/5v4i) | Osmium(II)(cymene)(chlorido)2-lysozyme adduct with one binding site | Descriptor: | Lysozyme C, SODIUM ION, dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium | Authors: | Sullivan, M.P, Hartinger, C.G, Goldstone, D.C. | Deposit date: | 2017-03-09 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The metalation of hen egg white lysozyme impacts protein stability as shown by ion mobility mass spectrometry, differential scanning calorimetry, and X-ray crystallography. Chem. Commun. (Camb.), 53, 2017
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4ORX
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![BU of 4orx by Molmil](/molmil-images/mine/4orx) | Three-dimensional structure of the C65A-K59A double mutant of Human lipocalin-type Prostaglandin D Synthase holo-form | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, Prostaglandin-H2 D-isomerase, SULFATE ION | Authors: | Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L. | Deposit date: | 2014-02-12 | Release date: | 2014-08-06 | Last modified: | 2014-12-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase. Acta Crystallogr.,Sect.D, 70, 2014
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6D96
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6DD4
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![BU of 6dd4 by Molmil](/molmil-images/mine/6dd4) | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | Authors: | dos Reis, C.V, Santiago, A.S, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-05-09 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor To Be Published
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8EST
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![BU of 8est by Molmil](/molmil-images/mine/8est) | REACTION OF PORCINE PANCREATIC ELASTASE WITH 7-SUBSTITUTED 3-ALKOXY-4-CHLOROISOCOUMARINS: DESIGN OF POTENT INHIBITORS USING THE CRYSTAL STRUCTURE OF THE COMPLEX FORMED WITH 4-CHLORO-3-ETHOXY-7-GUANIDINO-ISOCOUMARIN | Descriptor: | CALCIUM ION, ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE, PORCINE PANCREATIC ELASTASE, ... | Authors: | Radhakrishnan, R, Powers, J.C, Meyerjunior, E.F. | Deposit date: | 1990-02-21 | Release date: | 1992-10-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Reaction of porcine pancreatic elastase with 7-substituted 3-alkoxy-4-chloroisocoumarins: design of potent inhibitors using the crystal structure of the complex formed with 4-chloro-3-ethoxy-7-guanidinoisocoumarin. Biochemistry, 29, 1990
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4OOD
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![BU of 4ood by Molmil](/molmil-images/mine/4ood) | Structure of K42Y mutant of sperm whale myoglobin | Descriptor: | 1,2-ETHANEDIOL, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Lebioda, L, Wang, C, Lovelace, L.L. | Deposit date: | 2014-01-31 | Release date: | 2014-11-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Structures of K42N and K42Y sperm whale myoglobins point to an inhibitory role of distal water in peroxidase activity. Acta Crystallogr.,Sect.D, 70, 2014
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7TO5
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![BU of 7to5 by Molmil](/molmil-images/mine/7to5) | HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1] | Descriptor: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | Deposit date: | 2022-01-23 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands. Chemmedchem, 17, 2022
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7TO6
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![BU of 7to6 by Molmil](/molmil-images/mine/7to6) | HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2] | Descriptor: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | Deposit date: | 2022-01-23 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands. Chemmedchem, 17, 2022
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