5K0C
| Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K0G
| Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, Catechol O-methyltransferase, ... | Authors: | Ehler, A, rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K0S
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5K2J
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5KCC
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Oxabicyclic Heptene Sulfonamide (OBHS-N) | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.386 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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2GLQ
| X-ray structure of human alkaline phosphatase in complex with strontium | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Alkaline phosphatase, placental type, ... | Authors: | Llinas, P, Masella, M, Stigbrand, T, Menez, A, Stura, E.A, Le Du, M.H. | Deposit date: | 2006-04-05 | Release date: | 2006-04-25 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural studies of human alkaline phosphatase in complex with strontium: Implication for its secondary effect in bones. Protein Sci., 15, 2006
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8P1I
| Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 2.97 Angstrom resolution | Descriptor: | 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL), 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline, Efflux pump membrane transporter, ... | Authors: | Boernsen, C, Mueller, R.T, Pos, K.M, Frangakis, A.S. | Deposit date: | 2023-05-12 | Release date: | 2024-01-17 | Last modified: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Pyridylpiperazine efflux pump inhibitor boosts in vivo antibiotic efficacy against K. pneumoniae. Embo Mol Med, 16, 2024
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5KMH
| Structure of CavAb in complex with Br-verapamil | Descriptor: | (2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile, 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE, ... | Authors: | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | Deposit date: | 2016-06-27 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs. Nature, 537, 2016
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5KWW
| Crystal Structure of Inhibitor JNJ-53718678 In Complex with Prefusion RSV F Glycoprotein | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one, ... | Authors: | McLellan, J.S, Battles, M.B, Arnoult, E, Roymans, D, Langedijk, J.P. | Deposit date: | 2016-07-19 | Release date: | 2017-08-02 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Therapeutic efficacy of a respiratory syncytial virus fusion inhibitor. Nat Commun, 8, 2017
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7JMT
| Crystal structure of schistosome BCL-2 bound to ABT-737 | Descriptor: | 4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N-{[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROPYL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE, BCL-2 protein | Authors: | Smith, N.A, Smith, B.J, Lee, E.F, Colman, P.M, Fairlie, W.D. | Deposit date: | 2020-08-02 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Optimization of Benzothiazole and Thiazole Hydrazones as Inhibitors of Schistosome BCL-2. Acs Infect Dis., 7, 2021
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2L6T
| Efficacy of an HIV-1 entry inhibitor targeting the GP41 fusion peptide | Descriptor: | VIR-576 | Authors: | Forssmann, W, The, Y, Stoll, M, Adermann, K, Albrecht, U, Barlos, K, Busmann, A, Can les-Mayordomo, A, Gimenez-Gallego, G, Hirsch, J, Jimenez-Barbero, J, Meyer-Olson, D, Muench, J, Perez-Castells, J, Staendker, L, Kirchhoff, F, Schmidt, R.E. | Deposit date: | 2010-11-24 | Release date: | 2011-01-19 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Short-term monotherapy in HIV-infected patients with a virus entry inhibitor against the gp41 fusion peptide. Sci Transl Med, 2, 2010
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5KMF
| Structure of CavAb in complex with nimodipine | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein, ... | Authors: | Tang, L, Gamal EL-Din, T.M, Swanson, T.M, Pryde, D.C, Scheuer, T, Zheng, N, Catterall, W.A. | Deposit date: | 2016-06-26 | Release date: | 2016-08-31 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for inhibition of a voltage-gated Ca(2+) channel by Ca(2+) antagonist drugs. Nature, 537, 2016
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7GSS
| Human glutathione S-transferase P1-1, complex with glutathione | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE, GLUTATHIONE S-TRANSFERASE P1-1 | Authors: | Oakley, A, Parker, M. | Deposit date: | 1997-08-13 | Release date: | 1998-09-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The structures of human glutathione transferase P1-1 in complex with glutathione and various inhibitors at high resolution. J.Mol.Biol., 274, 1997
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7JGG
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7JGF
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8R5X
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8R5Y
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7JGE
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5L8Y
| Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937 | Descriptor: | 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | Deposit date: | 2016-06-08 | Release date: | 2018-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
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2YDG
| Ascorbate co-crystallized HEWL. | Descriptor: | ASCORBIC ACID, Lysozyme C, SODIUM ION | Authors: | De la Mora, E, Carmichael, I, Garman, E.F. | Deposit date: | 2011-03-19 | Release date: | 2011-07-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Effective Scavenging at Cryotemperatures: Further Increasing the Dose Tolerance of Protein Crystals. J.Synchrotron.Radiat., 18, 2011
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2YCM
| Inhibitors of herbicidal target IspD | Descriptor: | 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CHLOROPLASTIC, 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID, ... | Authors: | Hoeffken, H.W. | Deposit date: | 2011-03-16 | Release date: | 2011-08-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Inhibitors of the Herbicidal Target Ispd: Allosteric Site Binding. Angew.Chem.Int.Ed.Engl., 50, 2011
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2YAZ
| The Crystal Structure of Leishmania major dUTPase in complex dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, DUTPASE, MAGNESIUM ION, ... | Authors: | Hemsworth, G.R, Moroz, O.V, Fogg, M.J, Scott, B, Bosch-Navarrete, C, Gonzalez-Pacanowska, D, Wilson, K.S. | Deposit date: | 2011-02-25 | Release date: | 2011-03-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The Crystal Structure of the Leishmania Major Deoxyuridine Triphosphate Nucleotidohydrolase in Complex with Nucleotide Analogues, Dump, and Deoxyuridine. J.Biol.Chem., 286, 2011
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2YAY
| The Crystal Structure of Leishmania major dUTPase in complex with substrate analogue dUpNpp | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, CALCIUM ION, DUTPASE | Authors: | Hemsworth, G.R, Moroz, O.V, Fogg, M.J, Scott, B, Bosch-Navarrete, C, Gonzalez-Pacanowska, D, Wilson, K.S. | Deposit date: | 2011-02-25 | Release date: | 2011-03-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | The Crystal Structure of the Leishmania Major Deoxyuridine Triphosphate Nucleotidohydrolase in Complex with Nucleotide Analogues, Dump, and Deoxyuridine. J.Biol.Chem., 286, 2011
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2YBN
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2YB0
| The Crystal Structure of Leishmania major dUTPase in complex deoxyuridine | Descriptor: | 2'-DEOXYURIDINE, DUTPASE, SULFATE ION | Authors: | Hemsworth, G.R, Moroz, O.V, Fogg, M.J, Scott, B, Bosch-Navarrete, C, Gonzalez-Pacanowska, D, Wilson, K.S. | Deposit date: | 2011-02-25 | Release date: | 2011-03-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | The Crystal Structure of the Leishmania Major Deoxyuridine Triphosphate Nucleotidohydrolase in Complex with Nucleotide Analogues, Dump, and Deoxyuridine. J.Biol.Chem., 286, 2011
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