1YTQ
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6HM1
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![BU of 6hm1 by Molmil](/molmil-images/mine/6hm1) | Structural and thermodynamic signatures of ligand binding to an enigmatic chitinase-D from Serratia proteamaculans | Descriptor: | 1,2-ETHANEDIOL, ALLOSAMIDIN, Glycoside hydrolase family 18 | Authors: | Madhuprakash, J, Dalhus, B, Vaaje-Kolstad, G, Eijsink, V.G.H, Sorlie, M. | Deposit date: | 2018-09-11 | Release date: | 2019-03-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structural and Thermodynamic Signatures of Ligand Binding to the Enigmatic Chitinase D of Serratia proteamaculans. J.Phys.Chem.B, 123, 2019
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7C6M
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![BU of 7c6m by Molmil](/molmil-images/mine/7c6m) | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in a closed state bound to cellotetraose (Form I) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | Deposit date: | 2020-05-21 | Release date: | 2020-09-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers. J.Mol.Biol., 432, 2020
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6TP1
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6TQ9
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![BU of 6tq9 by Molmil](/molmil-images/mine/6tq9) | Crystal structure of the Orexin-1 receptor in complex with SB-408124 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-16 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.655 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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7AXH
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![BU of 7axh by Molmil](/molmil-images/mine/7axh) | Crystal structure of the hPXR-LBD in complex with alpha-zearalanol | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2, ... | Authors: | Huet, T, Delfosse, V, Bourguet, W. | Deposit date: | 2020-11-09 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures. Proc.Natl.Acad.Sci.USA, 118, 2021
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6CGG
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![BU of 6cgg by Molmil](/molmil-images/mine/6cgg) | Aminoglycoside Phosphotransferase (2'')-Ia in complex with GMPPNP, Magnesium, and Arbekacin | Descriptor: | Arbekacin, Bifunctional AAC/APH, CHLORIDE ION, ... | Authors: | Caldwell, S.J, Berghuis, A.M. | Deposit date: | 2018-02-20 | Release date: | 2018-04-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Plasticity of Aminoglycoside Binding to Antibiotic Kinase APH(2′′)-Ia. Antimicrob. Agents Chemother., 62, 2018
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6TQ7
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![BU of 6tq7 by Molmil](/molmil-images/mine/6tq7) | Crystal structure of the Orexin-1 receptor in complex with SB-334867 | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea, Orexin receptor type 1, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-16 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6636 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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3FWA
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7ANY
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![BU of 7any by Molmil](/molmil-images/mine/7any) | Structure of the Laspartomycin C Friulimicin-like mutant in complex with Geranyl phosphate | Descriptor: | CADMIUM ION, CALCIUM ION, CHLORIDE ION, ... | Authors: | Zeronian, M.R, Pearce, N.M, Lutz, M, Wood, T.M, Martin, N.I, Janssen, B.J.C. | Deposit date: | 2020-10-13 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.135 Å) | Cite: | Mechanistic insights into the C55-P targeting lipopeptide antibiotics revealed by structure-activity studies and high-resolution crystal structures Chem Sci, 13, 2022
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6TP3
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![BU of 6tp3 by Molmil](/molmil-images/mine/6tp3) | Crystal structure of the Orexin-1 receptor in complex with daridorexant | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, Orexin receptor type 1, SULFATE ION, ... | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | Deposit date: | 2019-12-12 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. J.Med.Chem., 63, 2020
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7CUF
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6FMN
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![BU of 6fmn by Molmil](/molmil-images/mine/6fmn) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((2R,3S,4R,5R)-3,4-dihydroxy-5-methoxytetrahydrofuran-2-yl)methyl)amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2018-02-01 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine Transglycosylase. Chemistry, 24, 2018
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2W9S
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![BU of 2w9s by Molmil](/molmil-images/mine/2w9s) | Staphylococcus aureus S1:DHFR in complex with trimethoprim | Descriptor: | DIHYDROFOLATE REDUCTASE TYPE 1 FROM TN4003, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Soutter, H.H, Miller, J.R. | Deposit date: | 2009-01-28 | Release date: | 2009-03-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Comparison of Chromosomal and Exogenous Dihydrofolate Reductase from Staphylococcus Aureus in Complex with the Potent Inhibitor Trimethoprim. Proteins, 76, 2009
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6FU6
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![BU of 6fu6 by Molmil](/molmil-images/mine/6fu6) | Phosphotriesterase PTE_C23_2 | Descriptor: | FORMIC ACID, POLYACRYLIC ACID, Parathion hydrolase, ... | Authors: | Dym, O, Aggarwal, N, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Leader, H, Ashani, Y, Goldsmith, M, Greisen, P, Tawfik, D, Sussman, L.J. | Deposit date: | 2018-02-26 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Phosphotriesterase
PTE_A53_4 To Be Published
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7C8F
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![BU of 7c8f by Molmil](/molmil-images/mine/7c8f) | Structure of alginate lyase AlyC3 in complex with dimannuronate(2M) | Descriptor: | H127A/Y244A mutant of alginate lyase AlyC3 in complex with dimannuronate, MALONATE ION, beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid | Authors: | Zhang, Y.Z, Xu, F, Chen, X.L, Wang, P. | Deposit date: | 2020-05-30 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.461 Å) | Cite: | Structural and molecular basis for the substrate positioning mechanism of a new PL7 subfamily alginate lyase from the arctic. J.Biol.Chem., 295, 2020
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6HDO
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![BU of 6hdo by Molmil](/molmil-images/mine/6hdo) | Crystal structure of human ATAD2 bromodomain in complex with 8-(((1R,2R,3R,5S)-2-(2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)quinolin-2(1H)-one | Descriptor: | 1,2-ETHANEDIOL, 8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one, ATPase family AAA domain-containing protein 2, ... | Authors: | Chung, C. | Deposit date: | 2018-08-18 | Release date: | 2018-09-26 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors. J. Med. Chem., 61, 2018
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8SZ6
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![BU of 8sz6 by Molmil](/molmil-images/mine/8sz6) | PmHMGR bound to mevaldehyde and CoA | Descriptor: | (3R)-3,5,5-trihydroxy-3-methylpentanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, Mevaldyl-Coenzyme A, ... | Authors: | Purohit, V, Stauffacher, C.V, Steussy, C.N. | Deposit date: | 2023-05-27 | Release date: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | pH-dependent reaction triggering in PmHMGR crystals for time-resolved crystallography. Biophys.J., 123, 2024
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6IRG
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![BU of 6irg by Molmil](/molmil-images/mine/6irg) | Structure of the human GluN1/GluN2A NMDA receptor in the glutamate/glycine-bound state at pH 6.3, Class II | Descriptor: | Glutamate receptor ionotropic, NMDA 1, NMDA 2A | Authors: | Zhang, J, Chang, S, Zhang, X, Zhu, S. | Deposit date: | 2018-11-12 | Release date: | 2019-01-16 | Last modified: | 2019-06-05 | Method: | ELECTRON MICROSCOPY (5.5 Å) | Cite: | Structural Basis of the Proton Sensitivity of Human GluN1-GluN2A NMDA Receptors Cell Rep, 25, 2018
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3KVZ
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![BU of 3kvz by Molmil](/molmil-images/mine/3kvz) | Structural basis of the activity and substrate specificity of the fluoroacetyl-CoA thiesterase FlK - wild type FlK in complex with FAcCPan | Descriptor: | (2R)-N-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2,4-dihydroxy-3,3-dimethylbutanamide, Fluoroacetyl-CoA thioesterase FlK | Authors: | Dias, M.V.B, Huang, F, Chirgadze, D.Y, Tosin, M, Spiteller, D, Valentine, E.F, Leadlay, P.F, Spencer, J.B, Blundell, T.L. | Deposit date: | 2009-11-30 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK. J.Biol.Chem., 285, 2010
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7B6T
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![BU of 7b6t by Molmil](/molmil-images/mine/7b6t) | Sheep Polyomavirus VP1 in complex with 10 mM globo-N-tetraose | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose-(1-3)-alpha-D-galactopyranose, ... | Authors: | Rustmeier, N.H, Stehle, T. | Deposit date: | 2020-12-08 | Release date: | 2022-09-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | A novel and highly specific Forssman antigen-binding protein from sheep polyomavirus Biorxiv, 2023
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6IG5
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8RBN
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8R43
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3KW1
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![BU of 3kw1 by Molmil](/molmil-images/mine/3kw1) | Structural basis of the activity and substrate specificity of the fluoroacetyl-CoA FlK - Wild type FlK in complex with FAcOPan | Descriptor: | 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate, Fluoroacetyl-CoA thioesterase | Authors: | Dias, M.V.B, Huang, F, Chirgadze, D.Y, Tosin, M, Spiteller, D, Valentine, E.F, Leadlay, P.F, Spencer, J.B, Blundell, T.L. | Deposit date: | 2009-11-30 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK. J.Biol.Chem., 285, 2010
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