3RZE
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![BU of 3rze by Molmil](/molmil-images/mine/3rze) | Structure of the human histamine H1 receptor in complex with doxepin | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine, (3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine, ... | Authors: | Shimamura, T, Han, G.W, Shiroishi, M, Weyand, S, Tsujimoto, H, Winter, G, Katritch, V, Abagyan, R, Cherezov, V, Liu, W, Kobayashi, T, Stevens, R, Iwata, S, GPCR Network (GPCR) | Deposit date: | 2011-05-11 | Release date: | 2011-06-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure of the human histamine H1 receptor complex with doxepin. Nature, 475, 2011
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4RWS
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![BU of 4rws by Molmil](/molmil-images/mine/4rws) | Crystal structure of CXCR4 and viral chemokine antagonist vMIP-II complex (PSI Community Target) | Descriptor: | C-X-C chemokine receptor type 4/Endolysin chimeric protein, Viral macrophage inflammatory protein 2 | Authors: | Qin, L, Kufareva, I, Holden, L, Wang, C, Zheng, Y, Wu, H, Fenalti, G, Han, G.W, Cherezov, V, Abagyan, R, Stevens, R.C, Handel, T.M, GPCR Network (GPCR) | Deposit date: | 2014-12-05 | Release date: | 2015-02-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural biology. Crystal structure of the chemokine receptor CXCR4 in complex with a viral chemokine. Science, 347, 2015
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6FVG
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![BU of 6fvg by Molmil](/molmil-images/mine/6fvg) | The Structure of CK2alpha with CCh507 bound | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate | Authors: | Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M. | Deposit date: | 2018-03-02 | Release date: | 2019-06-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors. Sci Rep, 9, 2019
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6FVF
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![BU of 6fvf by Molmil](/molmil-images/mine/6fvf) | The Structure of CK2alpha with CCh503 bound | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate | Authors: | Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M. | Deposit date: | 2018-03-02 | Release date: | 2019-06-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors. Sci Rep, 9, 2019
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5T1A
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![BU of 5t1a by Molmil](/molmil-images/mine/5t1a) | Structure of CC Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one, (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one, ... | Authors: | Zheng, Y, Qin, L, Ortiz Zacarias, N.V, de Vries, H, Han, G.W, Gustavsson, M, Dabros, M, Zhao, C, Cherney, R.J, Carter, P, Stamos, D, Abagyan, R, Cherezov, V, Stevens, R.C, IJzerman, A.P, Heitman, L.H, Tebben, A, Kufareva, I, Handel, T.M. | Deposit date: | 2016-08-18 | Release date: | 2016-12-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.806 Å) | Cite: | Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists. Nature, 540, 2016
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6AYC
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![BU of 6ayc by Molmil](/molmil-images/mine/6ayc) | Naegleria fowleri CYP51-itraconazole complex | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51 | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | Deposit date: | 2017-09-08 | Release date: | 2017-11-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM). PLoS Negl Trop Dis, 11, 2017
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6AY4
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![BU of 6ay4 by Molmil](/molmil-images/mine/6ay4) | Naegleria fowleri CYP51-fluconazole complex | Descriptor: | 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, CYP51, ... | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | Deposit date: | 2017-09-07 | Release date: | 2017-11-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM). PLoS Negl Trop Dis, 11, 2017
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6AYB
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![BU of 6ayb by Molmil](/molmil-images/mine/6ayb) | Naegleria fowleri CYP51-ketoconazole complex | Descriptor: | 1,2-ETHANEDIOL, 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, CALCIUM ION, ... | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | Deposit date: | 2017-09-08 | Release date: | 2017-11-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM). PLoS Negl Trop Dis, 11, 2017
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6AY6
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![BU of 6ay6 by Molmil](/molmil-images/mine/6ay6) | Naegleria fowleri CYP51-voriconazole complex | Descriptor: | CYP51, sterol 14alpha-demethylase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | Deposit date: | 2017-09-07 | Release date: | 2017-11-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM). PLoS Negl Trop Dis, 11, 2017
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2EVD
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![BU of 2evd by Molmil](/molmil-images/mine/2evd) | Crystal structure of human Glycolipid Transfer Protein complexed with 12:0 Lactosylceramide | Descriptor: | DECANE, Glycolipid transfer protein, LAURIC ACID, ... | Authors: | Malinina, L, Malakhova, M.L, Kanack, A.T, Abagyan, R, Brown, R.E, Patel, D.J. | Deposit date: | 2005-10-31 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure. Plos Biol., 4, 2006
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2EVL
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![BU of 2evl by Molmil](/molmil-images/mine/2evl) | Crystal structure of human Glycolipid Transfer Protein complexed with 18:2 Galactosylceramide | Descriptor: | Glycolipid transfer protein, LINOLEIC ACID, N-OCTANE, ... | Authors: | Malinina, L, Malakhova, M.L, Kanack, A.T, Abagyan, R, Brown, R.E, Patel, D.J. | Deposit date: | 2005-10-31 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure. Plos Biol., 4, 2006
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2EUM
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![BU of 2eum by Molmil](/molmil-images/mine/2eum) | Crystal structure of human Glycolipid Transfer Protein complexed with 8:0 Lactosylceramide | Descriptor: | DECANE, Glycolipid transfer protein, N-OCTANE, ... | Authors: | Malinina, L, Malakhova, M.L, Kanack, A.T, Abagyan, R, Brown, R.E, Patel, D.J. | Deposit date: | 2005-10-28 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure. Plos Biol., 4, 2006
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2EVS
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![BU of 2evs by Molmil](/molmil-images/mine/2evs) | Crystal structure of human Glycolipid Transfer Protein complexed with n-hexyl-beta-D-glucoside | Descriptor: | DECANE, Glycolipid transfer protein, HEXANE, ... | Authors: | Malinina, L, Malakhova, M.L, Kanack, A.T, Abagyan, R, Brown, R.E, Patel, D.J. | Deposit date: | 2005-10-31 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure. Plos Biol., 4, 2006
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2EUK
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![BU of 2euk by Molmil](/molmil-images/mine/2euk) | Crystal Structure of Human Glycolipid Transfer Protein complexed with 24:1 Galactosylceramide | Descriptor: | (15E)-TETRACOS-15-ENOIC ACID, Glycolipid transfer protein, N-OCTANE, ... | Authors: | Malinina, L, Malakhova, M.L, Kanack, A.T, Abagyan, R, Brown, R.E, Patel, D.J. | Deposit date: | 2005-10-28 | Release date: | 2006-11-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure. Plos Biol., 4, 2006
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3NY9
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![BU of 3ny9 by Molmil](/molmil-images/mine/3ny9) | Crystal structure of the human beta2 adrenergic receptor in complex with a novel inverse agonist | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Beta-2 adrenergic receptor, Lysozyme, ... | Authors: | Fenalti, G, Wacker, D, Brown, M.A, Katritch, V, Abagyan, R, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-07-14 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography J.Am.Chem.Soc., 132, 2010
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3NYA
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![BU of 3nya by Molmil](/molmil-images/mine/3nya) | Crystal structure of the human beta2 adrenergic receptor in complex with the neutral antagonist alprenolol | Descriptor: | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, Beta-2 adrenergic receptor, Lysozyme, ... | Authors: | Brown, M.A, Wacker, D, Fenalti, G, Katritch, V, Abagyan, R, Cherezov, V, Stevens, R.C, GPCR Network (GPCR) | Deposit date: | 2010-07-14 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.16 Å) | Cite: | Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography J.Am.Chem.Soc., 132, 2010
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3NY8
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![BU of 3ny8 by Molmil](/molmil-images/mine/3ny8) | Crystal structure of the human beta2 adrenergic receptor in complex with the inverse agonist ICI 118,551 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol, Beta-2 adrenergic receptor, ... | Authors: | Wacker, D, Fenalti, G, Brown, M.A, Katritch, V, Abagyan, R, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | Deposit date: | 2010-07-14 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography J.Am.Chem.Soc., 132, 2010
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1ML1
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![BU of 1ml1 by Molmil](/molmil-images/mine/1ml1) | PROTEIN ENGINEERING WITH MONOMERIC TRIOSEPHOSPHATE ISOMERASE: THE MODELLING AND STRUCTURE VERIFICATION OF A SEVEN RESIDUE LOOP | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, TRIOSEPHOSPHATE ISOMERASE | Authors: | Thanki, N, Zeelen, J.P, Mathieu, M, Jaenicke, R, Abagyan, R.A, Wierenga, R, Schliebs, W. | Deposit date: | 1996-09-27 | Release date: | 1997-03-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Protein engineering with monomeric triosephosphate isomerase (monoTIM): the modelling and structure verification of a seven-residue loop. Protein Eng., 10, 1997
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1DKW
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![BU of 1dkw by Molmil](/molmil-images/mine/1dkw) | CRYSTAL STRUCTURE OF TRIOSE-PHOSPHATE ISOMERASE WITH MODIFIED SUBSTRATE BINDING SITE | Descriptor: | TERTIARY-BUTYL ALCOHOL, TRIOSEPHOSPHATE ISOMERASE | Authors: | Norledge, B.V, Lambeir, A.M, Abagyan, R.A, Rottman, A, Fernandez, A.M, Filimonov, V.V, Peter, M.G, Wierenga, R.K. | Deposit date: | 1999-12-08 | Release date: | 2000-11-03 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Modeling, mutagenesis, and structural studies on the fully conserved phosphate-binding loop (loop 8) of triosephosphate isomerase: toward a new substrate specificity. Proteins, 42, 2001
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1MSS
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![BU of 1mss by Molmil](/molmil-images/mine/1mss) | |
5ERA
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![BU of 5era by Molmil](/molmil-images/mine/5era) | |
4UP3
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![BU of 4up3 by Molmil](/molmil-images/mine/4up3) | Crystal structure of the mutant C140S,C286Q thioredoxin reductase from Entamoeba histolytica | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Podust, L.M, Vieira, D.F. | Deposit date: | 2014-06-11 | Release date: | 2015-07-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action. J.Struct.Biol., 194, 2016
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7OY6
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![BU of 7oy6 by Molmil](/molmil-images/mine/7oy6) | Crystal structure of human DYRK1A in complex with ARN25068 | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Ortega, J, Girotto, S, Cavalli, A. | Deposit date: | 2021-06-23 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur.J.Med.Chem., 229, 2022
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7OY5
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![BU of 7oy5 by Molmil](/molmil-images/mine/7oy5) | Crystal structure of GSK3Beta in complex with ARN25068 | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Giabbai, B, Storici, P, Ortega, J, Girotto, S, Cavalli, A. | Deposit date: | 2021-06-23 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur.J.Med.Chem., 229, 2022
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5ER7
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![BU of 5er7 by Molmil](/molmil-images/mine/5er7) | Connexin-26 Bound to Calcium | Descriptor: | CALCIUM ION, Gap junction beta-2 protein | Authors: | Purdy, M.D, Bennett, B.C, Baker, K.A, Yeager, M.J. | Deposit date: | 2015-11-13 | Release date: | 2016-01-27 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (3.286 Å) | Cite: | An electrostatic mechanism for Ca(2+)-mediated regulation of gap junction channels. Nat Commun, 7, 2016
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