4LZX
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![BU of 4lzx by Molmil](/molmil-images/mine/4lzx) | Complex of IQCG and Ca2+-free CaM | Descriptor: | Calmodulin, IQ domain-containing protein G, SULFATE ION | Authors: | Liang, W.X, Chen, L.T, Chen, Z, Chen, S.J, Chen, S. | Deposit date: | 2013-08-01 | Release date: | 2014-05-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Functional and molecular features of the calmodulin-interacting protein IQCG required for haematopoiesis in zebrafish Nat Commun, 5, 2014
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4M1L
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![BU of 4m1l by Molmil](/molmil-images/mine/4m1l) | Complex of IQCG and Ca2+-bound CaM | Descriptor: | CALCIUM ION, Calmodulin, IQ domain-containing protein G, ... | Authors: | Liang, W.X, Chen, L.T, Chen, Z, Chen, S.J, Chen, S. | Deposit date: | 2013-08-03 | Release date: | 2014-05-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Functional and molecular features of the calmodulin-interacting protein IQCG required for haematopoiesis in zebrafish Nat Commun, 5, 2014
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5AR8
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![BU of 5ar8 by Molmil](/molmil-images/mine/5ar8) | RIP2 Kinase Catalytic Domain (1 - 310) complex with Biphenylsulfonamide | Descriptor: | 2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | Deposit date: | 2015-09-24 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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1W76
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![BU of 1w76 by Molmil](/molmil-images/mine/1w76) | Orthorhombic form of Torpedo californica acetylcholinesterase (AChE) complexed with bis-acting galanthamine derivative | Descriptor: | (-)-GALANTHAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE | Authors: | Greenblatt, H.M, Guillou, C, Guenard, D, Badet, B, Thal, C, Silman, I, Sussman, J.L. | Deposit date: | 2004-08-30 | Release date: | 2004-11-25 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The complex of a bivalent derivative of galanthamine with torpedo acetylcholinesterase displays drastic deformation of the active-site gorge: implications for structure-based drug design. J.Am.Chem.Soc., 126, 2004
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3UVN
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![BU of 3uvn by Molmil](/molmil-images/mine/3uvn) | Crystal structure of WDR5 in complex with the WDR5-interacting motif of SET1A | Descriptor: | Histone-lysine N-methyltransferase SETD1A, WD repeat-containing protein 5 | Authors: | Zhang, P, Lee, H, Brunzelle, J.S, Couture, J.-F. | Deposit date: | 2011-11-30 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.792 Å) | Cite: | The plasticity of WDR5 peptide-binding cleft enables the binding of the SET1 family of histone methyltransferases. Nucleic Acids Res., 40, 2012
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3UVM
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![BU of 3uvm by Molmil](/molmil-images/mine/3uvm) | Crystal structure of WDR5 in complex with the WDR5-interacting motif of MLL4 | Descriptor: | Histone-lysine N-methyltransferase MLL4, WD repeat-containing protein 5 | Authors: | Zhang, P, Lee, H, Brunzelle, J.S, Couture, J.-F. | Deposit date: | 2011-11-30 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | The plasticity of WDR5 peptide-binding cleft enables the binding of the SET1 family of histone methyltransferases. Nucleic Acids Res., 40, 2012
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3UVO
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![BU of 3uvo by Molmil](/molmil-images/mine/3uvo) | Crystal structure of WDR5 in complex with the WDR5-interacting motif of SET1B | Descriptor: | Histone-lysine N-methyltransferase SETD1B, WD repeat-containing protein 5 | Authors: | Zhang, P, Lee, H, Brunzelle, J.S, Couture, J.-F. | Deposit date: | 2011-11-30 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The plasticity of WDR5 peptide-binding cleft enables the binding of the SET1 family of histone methyltransferases. Nucleic Acids Res., 40, 2012
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3UVL
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![BU of 3uvl by Molmil](/molmil-images/mine/3uvl) | Crystal structure of WDR5 in complex with the WDR5-interacting motif of MLL3 | Descriptor: | Histone-lysine N-methyltransferase MLL3, WD repeat-containing protein 5 | Authors: | Zhang, P, Lee, H, Brunzelle, J.S, Couture, J.-F. | Deposit date: | 2011-11-30 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The plasticity of WDR5 peptide-binding cleft enables the binding of the SET1 family of histone methyltransferases. Nucleic Acids Res., 40, 2012
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3UVK
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![BU of 3uvk by Molmil](/molmil-images/mine/3uvk) | Crystal structure of WDR5 in complex with the WDR5-interacting motif of MLL2 | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase MLL2, SULFATE ION, ... | Authors: | Zhang, P, Lee, H, Brunzelle, J.S, Couture, J.-F. | Deposit date: | 2011-11-30 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The plasticity of WDR5 peptide-binding cleft enables the binding of the SET1 family of histone methyltransferases. Nucleic Acids Res., 40, 2012
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4GMG
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![BU of 4gmg by Molmil](/molmil-images/mine/4gmg) | |
2G44
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![BU of 2g44 by Molmil](/molmil-images/mine/2g44) | Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-1M-G and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide | Descriptor: | 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L. | Deposit date: | 2006-02-21 | Release date: | 2007-01-09 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery and characterization of novel estrogen
receptor agonist ligands and development of biochips for
nuclear receptor drug discovery Thesis, 2006
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7RAO
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![BU of 7rao by Molmil](/molmil-images/mine/7rao) | |
1W4L
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![BU of 1w4l by Molmil](/molmil-images/mine/1w4l) | Complex of TcAChE with bis-acting galanthamine derivative | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | Authors: | Greenblatt, H.M, Guillou, C, Guenard, D, Badet, B, Thal, C, Silman, I, Sussman, J.L. | Deposit date: | 2004-07-25 | Release date: | 2004-11-25 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | The complex of a bivalent derivative of galanthamine with torpedo acetylcholinesterase displays drastic deformation of the active-site gorge: implications for structure-based drug design. J.Am.Chem.Soc., 126, 2004
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6B5J
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![BU of 6b5j by Molmil](/molmil-images/mine/6b5j) | TNNI3K complexed with a 4,6-diaminopyrimidine | Descriptor: | N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide, Serine/threonine-protein kinase TNNI3K | Authors: | Shewchuk, L.M, Philp, J. | Deposit date: | 2017-09-29 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.97 Å) | Cite: | 4,6-Diaminopyrimidines as Highly Preferred Troponin I-Interacting Kinase (TNNI3K) Inhibitors. J. Med. Chem., 61, 2018
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1P9D
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![BU of 1p9d by Molmil](/molmil-images/mine/1p9d) | |
5ED1
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![BU of 5ed1 by Molmil](/molmil-images/mine/5ed1) | Human Adenosine Deaminase Acting on dsRNA (ADAR2) mutant E488Q bound to dsRNA sequence derived from S. cerevisiae BDF2 gene | Descriptor: | Double-stranded RNA-specific editase 1, INOSITOL HEXAKISPHOSPHATE, RNA (5'-R(*GP*AP*CP*UP*GP*AP*AP*CP*GP*AP*CP*CP*AP*AP*UP*GP*UP*GP*GP*GP*GP*AP*A)-3'), ... | Authors: | Matthews, M.M, Fisher, A.J, Beal, P.A. | Deposit date: | 2015-10-20 | Release date: | 2016-04-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structures of human ADAR2 bound to dsRNA reveal base-flipping mechanism and basis for site selectivity. Nat.Struct.Mol.Biol., 23, 2016
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6TUK
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![BU of 6tuk by Molmil](/molmil-images/mine/6tuk) | Crystal structure of Fdr9 | Descriptor: | (R,R)-2,3-BUTANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Putative oxidoreductase, ... | Authors: | Rodriguez, A, Kluenemann, T, Blankenfeldt, W, Schallmey, A. | Deposit date: | 2020-01-07 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Expression, purification and crystal structure determination of a ferredoxin reductase from the actinobacterium Thermobifida fusca. Acta Crystallogr.,Sect.F, 76, 2020
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3W2A
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![BU of 3w2a by Molmil](/molmil-images/mine/3w2a) | Crystal structure of VirB core domain complexed with the cis-acting site upstream icsp promoter | Descriptor: | DNA (31-mer), Virulence regulon transcriptional activator VirB | Authors: | Gao, X.P, Waltersperger, S, Wang, M.T, Cui, S. | Deposit date: | 2012-11-27 | Release date: | 2013-09-04 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.775 Å) | Cite: | Structural insights into VirB-DNA complexes reveal mechanism of transcriptional activation of virulence genes Nucleic Acids Res., 41, 2013
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5EWK
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![BU of 5ewk by Molmil](/molmil-images/mine/5ewk) | Scabin toxin from Streptomyces Scabies in complex with inhibitor PJ34 | Descriptor: | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE, Putative ADP-Ribosyltransferase Scabin | Authors: | Ravulapalli, R, Lyons, B, Merrill, A.R. | Deposit date: | 2015-11-20 | Release date: | 2016-03-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Scabin, a Novel DNA-acting ADP-ribosyltransferase from Streptomyces scabies. J.Biol.Chem., 291, 2016
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3W3C
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![BU of 3w3c by Molmil](/molmil-images/mine/3w3c) | Crystal structure of VirB core domain complexed with the cis-acting site upstream icsb promoter | Descriptor: | DNA (26-MER), Virulence regulon transcriptional activator VirB | Authors: | Gao, X.P, Waltersperger, S, Wang, M.T, Cui, S. | Deposit date: | 2012-12-19 | Release date: | 2013-09-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.431 Å) | Cite: | Structural insights into VirB-DNA complexes reveal mechanism of transcriptional activation of virulence genes Nucleic Acids Res., 41, 2013
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5EWY
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![BU of 5ewy by Molmil](/molmil-images/mine/5ewy) | Scabin toxin from Streptomyces Scabies in complex with inhibitor P6E | Descriptor: | 4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid, Putative ADP-Ribosyltransferase Scabin | Authors: | Ravulapalli, R, Lyons, B, Merrill, A.R. | Deposit date: | 2015-11-22 | Release date: | 2016-03-23 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Scabin, a Novel DNA-acting ADP-ribosyltransferase from Streptomyces scabies. J.Biol.Chem., 291, 2016
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5MHD
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![BU of 5mhd by Molmil](/molmil-images/mine/5mhd) | |
8E6D
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![BU of 8e6d by Molmil](/molmil-images/mine/8e6d) | Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane inhibitor | Descriptor: | (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E61
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![BU of 8e61 by Molmil](/molmil-images/mine/8e61) | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorophenyl dimethyl sulfane inhibitor | Descriptor: | (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6B
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![BU of 8e6b by Molmil](/molmil-images/mine/8e6b) | Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | Descriptor: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, Orf1a protein | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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