6Z79
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![BU of 6z79 by Molmil](/molmil-images/mine/6z79) | Variant Surface Glycoprotein VSGsur, I3C ("Magic Triangle") derivative used for phasing of the structure and subsequently as a model for molecular replacement of native, mutants, and drug soaks. | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, Variant surface glycoprotein Sur, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Zeelen, J.P, Straaten van, M, Stebbins, C.E. | Deposit date: | 2020-05-30 | Release date: | 2021-03-17 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structure of trypanosome coat protein VSGsur and function in suramin resistance. Nat Microbiol, 6, 2021
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8B90
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![BU of 8b90 by Molmil](/molmil-images/mine/8b90) | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d) | Descriptor: | 5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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6Z8H
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![BU of 6z8h by Molmil](/molmil-images/mine/6z8h) | Crystal structure of Variant Surface Glycoprotein VSG13 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Variant surface glycoprotein MITat 1.13, ... | Authors: | Stebbins, C.E, Hempelmann, A, Van Straaten, M, Zeelen, J. | Deposit date: | 2020-06-02 | Release date: | 2021-03-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Structure of trypanosome coat protein VSGsur and function in suramin resistance. Nat Microbiol, 6, 2021
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8B8W
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![BU of 8b8w by Molmil](/molmil-images/mine/8b8w) | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7a) | Descriptor: | 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, GLYCEROL, Nuclear receptor corepressor 2, ... | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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8B91
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![BU of 8b91 by Molmil](/molmil-images/mine/8b91) | Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound SI-1) | Descriptor: | Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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8BDP
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7OV8
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![BU of 7ov8 by Molmil](/molmil-images/mine/7ov8) | Crystal structure of pig purple acid phosphatase in complex with 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) and glycerol | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Feder, D, McGeary, R.P, Guddat, L.W, Schenk, G. | Deposit date: | 2021-06-14 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach. Chemmedchem, 16, 2021
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7P0X
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![BU of 7p0x by Molmil](/molmil-images/mine/7p0x) | Crystal structure of Thioredoxin reductase from Brugia Malayi | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Fata, F, Ardini, M, Silvestri, I, Gabriele, F, Cheng, Q, Arner, E.S.J, Williams, D.L. | Deposit date: | 2021-06-30 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus. Redox Biol, 51, 2022
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2CG3
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![BU of 2cg3 by Molmil](/molmil-images/mine/2cg3) | Crystal structure of SdsA1, an alkylsulfatase from Pseudomonas aeruginosa. | Descriptor: | SDSA1, ZINC ION | Authors: | Hagelueken, G, Adams, T.M, Wiehlmann, L, Widow, U, Kolmar, H, Tuemmler, B, Heinz, D.W, Schubert, W.-D. | Deposit date: | 2006-02-27 | Release date: | 2006-04-26 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Crystal Structure of Sdsa1, an Alkylsulfatase from Pseudomonas Aeruginosa, Defines a Third Third Class of Sulfatases Proc.Natl.Acad.Sci.USA, 103, 2006
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2CFU
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![BU of 2cfu by Molmil](/molmil-images/mine/2cfu) | Crystal structure of SdsA1, an alkylsulfatase from Pseudomonas aeruginosa, in complex with 1-decane-sulfonic-acid. | Descriptor: | 1-DECANE-SULFONIC-ACID, DI(HYDROXYETHYL)ETHER, ISOPROPYL ALCOHOL, ... | Authors: | Hagelueken, G, Adams, T.M, Wiehlmann, L, Widow, U, Kolmar, H, Tuemmler, B, Heinz, D.W, Schubert, W.-D. | Deposit date: | 2006-02-23 | Release date: | 2006-04-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Crystal Structure of Sdsa1, an Alkylsulfatase from Pseudomonas Aeruginosa, Defines a Third Class of Sulfatases. Proc.Natl.Acad.Sci.USA, 103, 2006
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7OO7
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![BU of 7oo7 by Molmil](/molmil-images/mine/7oo7) | KRasG12C ligand complex | Descriptor: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | Authors: | Phillips, C. | Deposit date: | 2021-05-26 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C . J.Med.Chem., 65, 2022
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1RQI
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![BU of 1rqi by Molmil](/molmil-images/mine/1rqi) | Active Conformation of Farnesyl Pyrophosphate Synthase Bound to Isopentyl Pyrophosphate and Dimethylallyl S-Thiolodiphosphate | Descriptor: | DIMETHYLALLYL S-THIOLODIPHOSPHATE, DIPHOSPHATE, Geranyltranstransferase, ... | Authors: | Hosfield, D.J, Zhang, Y, Dougan, D.R, Brooun, A, Tari, L.W, Swanson, R.V, Finn, J. | Deposit date: | 2003-12-05 | Release date: | 2004-03-02 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Structural basis for bisphosphonate-mediated inhibition of isoprenoid biosynthesis J.Biol.Chem., 279, 2004
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5KID
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![BU of 5kid by Molmil](/molmil-images/mine/5kid) | Tightening the Recognition of Tetravalent Zr and Th Complexes by the Siderophore-Binding Mammalian Protein Siderocalin for Theranostic Applications | Descriptor: | CHLORIDE ION, GLYCEROL, N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide), ... | Authors: | Rupert, P.B, Strong, R.K. | Deposit date: | 2016-06-16 | Release date: | 2017-04-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Engineered Recognition of Tetravalent Zirconium and Thorium by Chelator-Protein Systems: Toward Flexible Radiotherapy and Imaging Platforms. Inorg Chem, 55, 2016
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6ZH5
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![BU of 6zh5 by Molmil](/molmil-images/mine/6zh5) | Folding of an iron binding peptide in response to sedimentation is resolved using ferritin as a nano-reactor | Descriptor: | FE (III) ION, Ferritin | Authors: | Davidov, G, Abelya, G, Zalk, R, Izbicki, B, Shaibi, S, Spektor, L, Meyron Holtz, E.G, Zarivach, R, Frank, G.A. | Deposit date: | 2020-06-21 | Release date: | 2021-04-28 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Folding of an Intrinsically Disordered Iron-Binding Peptide in Response to Sedimentation Revealed by Cryo-EM. J.Am.Chem.Soc., 142, 2020
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1C3S
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6YV3
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![BU of 6yv3 by Molmil](/molmil-images/mine/6yv3) | Structure of recombinant human beta-glucocerebrosidase in complex with galacto-configured cyclophellitol aziridine inhibitor | Descriptor: | (1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2020-04-27 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents. Chemistry, 27, 2021
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6YVQ
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![BU of 6yvq by Molmil](/molmil-images/mine/6yvq) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in apo form | Descriptor: | 1,2-ETHANEDIOL, Phosphoribosylaminoimidazole-succinocarboxamide synthase, SULFATE ION | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-04-28 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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5KEZ
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6YX3
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![BU of 6yx3 by Molmil](/molmil-images/mine/6yx3) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-04-30 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YY9
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![BU of 6yy9 by Molmil](/molmil-images/mine/6yy9) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.413 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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5WLT
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![BU of 5wlt by Molmil](/molmil-images/mine/5wlt) | Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide | Descriptor: | 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Lomelino, C.L, Andring, J.T, McKenna, R. | Deposit date: | 2017-07-27 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy. J. Med. Chem., 61, 2018
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6YYA
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![BU of 6yya by Molmil](/molmil-images/mine/6yya) | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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5KHP
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![BU of 5khp by Molmil](/molmil-images/mine/5khp) | Tightening the Recognition of Tetravalent Zr and Th Complexes by the Siderophore-Binding Mammalian Protein Siderocalin for Theranostic Applications | Descriptor: | GLYCEROL, N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide), Neutrophil gelatinase-associated lipocalin, ... | Authors: | Rupert, P.B, Strong, R.K. | Deposit date: | 2016-06-15 | Release date: | 2017-04-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Engineered Recognition of Tetravalent Zirconium and Thorium by Chelator-Protein Systems: Toward Flexible Radiotherapy and Imaging Platforms. Inorg Chem, 55, 2016
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1BNT
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![BU of 1bnt by Molmil](/molmil-images/mine/1bnt) | CARBONIC ANHYDRASE II INHIBITOR | Descriptor: | 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | Deposit date: | 1998-07-30 | Release date: | 1999-06-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II. Protein Sci., 7, 1998
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6YTP
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![BU of 6ytp by Molmil](/molmil-images/mine/6ytp) | Structure of recombinant human beta-glucocerebrosidase in complex with azide tagged cyclophellitol epoxide inhibitor | Descriptor: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2020-04-24 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents. Chemistry, 27, 2021
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