8G9V
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![BU of 8g9v by Molmil](/molmil-images/mine/8g9v) | Crystal structures of 17-beta-hydroxysteroid dehydrogenase 13 | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 13, 4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Liu, S. | Deposit date: | 2023-02-22 | Release date: | 2023-08-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.645 Å) | Cite: | Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13. Nat Commun, 14, 2023
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8EC0
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![BU of 8ec0 by Molmil](/molmil-images/mine/8ec0) | III2IV respiratory supercomplex from Saccharomyces cerevisiae cardiolipin-lacking mutant | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL, ... | Authors: | Hryc, C.F, Mileykovskaya, E, Baker, M, Dowhan, W. | Deposit date: | 2022-08-31 | Release date: | 2023-05-24 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural insights into cardiolipin replacement by phosphatidylglycerol in a cardiolipin-lacking yeast respiratory supercomplex. Nat Commun, 14, 2023
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8DO2
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![BU of 8do2 by Molmil](/molmil-images/mine/8do2) | Cryo-EM structure of the human Sec61 complex inhibited by cyclotriazadisulfonamide (CADA) | Descriptor: | 9-benzyl-1,5-bis(4-methylbenzene-1-sulfonyl)-3-methylidene-1,5,9-triazacyclododecane, Protein transport protein Sec61 subunit alpha isoform 1, Protein transport protein Sec61 subunit beta, ... | Authors: | Park, E, Itskanov, S. | Deposit date: | 2022-07-12 | Release date: | 2023-05-24 | Last modified: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (2.95 Å) | Cite: | A common mechanism of Sec61 translocon inhibition by small molecules. Nat.Chem.Biol., 19, 2023
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8E7S
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![BU of 8e7s by Molmil](/molmil-images/mine/8e7s) | III2IV2 respiratory supercomplex from Saccharomyces cerevisiae with 4 bound UQ6 | Descriptor: | (5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate, 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL, ... | Authors: | Hryc, C.F, Mileykovskaya, E, Baker, M, Dowhan, W. | Deposit date: | 2022-08-24 | Release date: | 2023-05-24 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural insights into cardiolipin replacement by phosphatidylglycerol in a cardiolipin-lacking yeast respiratory supercomplex. Nat Commun, 14, 2023
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8GK7
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![BU of 8gk7 by Molmil](/molmil-images/mine/8gk7) | MsbA bound to cerastecin C | Descriptor: | 2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid, Lipid A export ATP-binding/permease protein MsbA, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Chen, Y, Klein, D. | Deposit date: | 2023-03-17 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.32 Å) | Cite: | Cerastecins inhibit membrane lipooligosaccharide transport in drug-resistant Acinetobacter baumannii. Nat Microbiol, 9, 2024
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5I56
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![BU of 5i56 by Molmil](/molmil-images/mine/5i56) | Agonist-bound GluN1/GluN2A agonist binding domains with TCN201 | Descriptor: | GLUTAMIC ACID, GLYCINE, Glutamate receptor ionotropic, ... | Authors: | Mou, T.-C, Sprang, S.R, Hansen, K.B. | Deposit date: | 2016-02-14 | Release date: | 2016-09-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural Basis for Negative Allosteric Modulation of GluN2A-Containing NMDA Receptors. Neuron, 91, 2016
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6C0T
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![BU of 6c0t by Molmil](/molmil-images/mine/6c0t) | Crystal structure of cGMP-dependent protein kinase Ialpha (PKG Ialpha) catalytic domain bound with N46 | Descriptor: | DIMETHYL SULFOXIDE, N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide, TRIETHYLENE GLYCOL, ... | Authors: | Qin, L, Sankaran, B, Kim, C. | Deposit date: | 2018-01-02 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural basis for selective inhibition of human PKG I alpha by the balanol-like compound N46. J. Biol. Chem., 293, 2018
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4MNY
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![BU of 4mny by Molmil](/molmil-images/mine/4mny) | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK903 | Descriptor: | ACETATE ION, GLYCEROL, N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide), ... | Authors: | Chen, S, Pojer, F, Heinis, C. | Deposit date: | 2013-09-11 | Release date: | 2014-02-05 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Peptide ligands stabilized by small molecules. Angew.Chem.Int.Ed.Engl., 53, 2014
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2YI5
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![BU of 2yi5 by Molmil](/molmil-images/mine/2yi5) | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | Descriptor: | 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | Deposit date: | 2011-05-10 | Release date: | 2012-05-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Co-Crystalization and in Vitro Biological Characterization of 5-Aryl-4-(5-Substituted-2-4-Dihydroxyphenyl)-1,2,3-Thiadiazole Hsp90 Inhibitors. Plos One, 7, 2012
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6C0U
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![BU of 6c0u by Molmil](/molmil-images/mine/6c0u) | Crystal structure of cAMP-dependent protein kinase Calpha subunit bound with N46 | Descriptor: | DIMETHYL SULFOXIDE, N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide, PHOSPHATE ION, ... | Authors: | Qin, L, Sankaran, B, Kim, C. | Deposit date: | 2018-01-02 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural basis for selective inhibition of human PKG I alpha by the balanol-like compound N46. J. Biol. Chem., 293, 2018
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4R5H
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![BU of 4r5h by Molmil](/molmil-images/mine/4r5h) | Crystal structure of sp-Aspartate-Semialdehyde-Dehydrogenase with Nicotinamide-Adenine-Dinucleotide-Phosphate and 3-carboxy-propenyl-phthalic acid | Descriptor: | 1,2-ETHANEDIOL, 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid, Aspartate-semialdehyde dehydrogenase, ... | Authors: | Pavlovsky, A.G, Thangavelu, B, Bhansali, P, Viola, R.E. | Deposit date: | 2014-08-21 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway. Acta Crystallogr.,Sect.D, 70, 2014
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4R3W
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![BU of 4r3w by Molmil](/molmil-images/mine/4r3w) | Crystal Structure Analysis of the 1,2,3-tricarboxylate benzoic acid bound to sp-ASADH-2'5'-ADP complex | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-2'-5'-DIPHOSPHATE, ... | Authors: | Pavlovsky, A.G, Viola, R.E. | Deposit date: | 2014-08-18 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway. Acta Crystallogr.,Sect.D, 70, 2014
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2YI0
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![BU of 2yi0 by Molmil](/molmil-images/mine/2yi0) | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | Descriptor: | 4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | Deposit date: | 2011-05-10 | Release date: | 2012-05-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Co-Crystalization and in Vitro Biological Characterization of 5-Aryl-4-(5-Substituted-2-4-Dihydroxyphenyl)-1,2,3-Thiadiazole Hsp90 Inhibitors. Plos One, 7, 2012
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2YJW
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![BU of 2yjw by Molmil](/molmil-images/mine/2yjw) | Tricyclic series of Hsp90 inhibitors | Descriptor: | 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-24 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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7O2S
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![BU of 7o2s by Molmil](/molmil-images/mine/7o2s) | Crystal structure of a tetrameric form of Carbonic anhydrase from Schistosoma mansoni | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, ... | Authors: | Ferraroni, M, Angeli, A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
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5G4H
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![BU of 5g4h by Molmil](/molmil-images/mine/5g4h) | 1.50 A resolution catechol (1,2-dihydroxybenzene) inhibited Sporosarcina pasteurii urease | Descriptor: | 1,2-ETHANEDIOL, CATECHOL, HYDROXIDE ION, ... | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | Deposit date: | 2016-05-13 | Release date: | 2016-12-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Inactivation of Urease by Catechol: Kinetics and Structure. J.Inorg.Biochem., 166, 2016
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4R54
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![BU of 4r54 by Molmil](/molmil-images/mine/4r54) | Complex crystal structure of sp-Aspartate-Semialdehyde-Dehydrogenase with 3-carboxy-ethyl-phthalic acid | Descriptor: | 3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid, ACETATE ION, Aspartate-semialdehyde dehydrogenase, ... | Authors: | Pavlovsky, A.G, Viola, R.E. | Deposit date: | 2014-08-20 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway. Acta Crystallogr.,Sect.D, 70, 2014
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7P2L
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![BU of 7p2l by Molmil](/molmil-images/mine/7p2l) | thermostabilised 7TM domain of human mGlu5 receptor bound to photoswitchable ligand alloswitch-1 | Descriptor: | 2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl]benzamide, Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5 | Authors: | Huang, C.Y, Vinothkumar, K.R, Lebon, G. | Deposit date: | 2021-07-06 | Release date: | 2021-09-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Agonists and allosteric modulators promote signaling from different metabotropic glutamate receptor 5 conformations. Cell Rep, 36, 2021
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7OVY
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![BU of 7ovy by Molmil](/molmil-images/mine/7ovy) | Crystal structure of a dimeric based inhibitor JG34 in complex with the MMP-12 catalytic domain | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Macrophage metalloelastase, ... | Authors: | Ciccone, L, Rossello, A, Vera, L, Nuti, E, Stura, E.A. | Deposit date: | 2021-06-15 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Discovery of Dimeric Arylsulfonamides as Potent ADAM8 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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4RVJ
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![BU of 4rvj by Molmil](/molmil-images/mine/4rvj) | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with amprenavir | Descriptor: | HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H. | Deposit date: | 2014-11-26 | Release date: | 2016-05-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1 To be Published
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4TKX
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![BU of 4tkx by Molmil](/molmil-images/mine/4tkx) | Structure of Protease | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, LEAD (II) ION, ... | Authors: | Gorman, M.A, Parker, M.W. | Deposit date: | 2014-05-28 | Release date: | 2014-12-31 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of the lysine specific protease Kgp from Porphyromonas gingivalis, a target for improved oral health. Protein Sci., 24, 2015
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7OYP
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![BU of 7oyp by Molmil](/molmil-images/mine/7oyp) | Carbonic anhydrase II in complex with Hit3-t1 (MH172) | Descriptor: | (2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide, 4-methylbenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Kugler, M, Brynda, J, Rezacova, P. | Deposit date: | 2021-06-24 | Release date: | 2023-01-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study. Rsc Med Chem, 14, 2023
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3ZP9
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![BU of 3zp9 by Molmil](/molmil-images/mine/3zp9) | |
4TWT
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![BU of 4twt by Molmil](/molmil-images/mine/4twt) | Human TNFa dimer in complex with the semi-synthetic bicyclic peptide M21 | Descriptor: | (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol, ALA-CYS-PRO-PRO-CYS-LEU-TRP-GLN-VAL-LEU-CYS-GLY, GLYCEROL, ... | Authors: | Luzi, S, Kondo, Y, Bernard, E, Stadler, L, Winter, G, Holliger, P. | Deposit date: | 2014-07-01 | Release date: | 2015-02-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Subunit disassembly and inhibition of TNF alpha by a semi-synthetic bicyclic peptide. Protein Eng.Des.Sel., 28, 2015
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4U91
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![BU of 4u91 by Molmil](/molmil-images/mine/4u91) | GephE in complex with Para-Phenyl crosslinked Glycine receptor beta subunit derived dimeric peptide | Descriptor: | 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione), 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Kasaragod, V.B, Maric, H.M, Schindelin, H. | Deposit date: | 2014-08-05 | Release date: | 2014-12-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Synthesis of High-Affinity Dimeric Inhibitors Targeting the Interactions between Gephyrin and Inhibitory Neurotransmitter Receptors. Angew.Chem.Int.Ed.Engl., 54, 2015
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