4Q9Y
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4QOM
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![BU of 4qom by Molmil](/molmil-images/mine/4qom) | Bacillus pumilus catalase with pyrogallol bound | Descriptor: | BENZENE-1,2,3-TRIOL, CHLORIDE ION, Catalase, ... | Authors: | Loewen, P.C. | Deposit date: | 2014-06-20 | Release date: | 2015-02-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Unprecedented access of phenolic substrates to the heme active site of a catalase: Substrate binding and peroxidase-like reactivity of Bacillus pumilus catalase monitored by X-ray crystallography and EPR spectroscopy. Proteins, 83, 2015
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3PN7
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![BU of 3pn7 by Molmil](/molmil-images/mine/3pn7) | Visualizing new hinges and a potential major source of compliance in the lever arm of myosin | Descriptor: | CALCIUM ION, MAGNESIUM ION, Myosin essential light chain, ... | Authors: | Brown, J.H, Senthil-Kumar, V.S, O'Neall-Hennessey, E, Reshetnikova, L, Robinson, H, Nguyen-McCarty, M, Szent-Gyorgyi, A.G, Cohen, C. | Deposit date: | 2010-11-18 | Release date: | 2011-01-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Visualizing key hinges and a potential major source of compliance in the lever arm of myosin. Proc.Natl.Acad.Sci.USA, 108, 2011
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3EYK
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![BU of 3eyk by Molmil](/molmil-images/mine/3eyk) | Structure of Influenza Haemagglutinin in complex with an inhibitor of membrane fusion | Descriptor: | 2-tert-butylbenzene-1,4-diol, Hemagglutinin HA1 chain, Hemagglutinin HA2 chain | Authors: | Russell, R.J, Kerry, P.S, Stevens, D.J, Steinhauer, D.A, Martin, S.R, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2008-10-21 | Release date: | 2009-01-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of influenza hemagglutinin in complex with an inhibitor of membrane fusion Proc.Natl.Acad.Sci.USA, 105, 2008
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4QQK
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![BU of 4qqk by Molmil](/molmil-images/mine/4qqk) | Human HMT1 hnRNP methyltransferase-like protein 6 (S. cerevisiae) with GMS | Descriptor: | (5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine, GLYCEROL, Protein arginine N-methyltransferase 6, ... | Authors: | Dong, A, Zeng, H, He, H, Wernimont, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC) | Deposit date: | 2014-06-27 | Release date: | 2014-07-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structural basis of arginine asymmetrical dimethylation by PRMT6. Biochem. J., 473, 2016
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4I8Z
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![BU of 4i8z by Molmil](/molmil-images/mine/4i8z) | Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL008 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease | Authors: | Yedidi, R.S, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2012-12-04 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety. Antimicrob.Agents Chemother., 57, 2013
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5G1C
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![BU of 5g1c by Molmil](/molmil-images/mine/5g1c) | Structure of HDAC like protein from Bordetella Alcaligenes bound the photoswitchable pyrazole Inhibitor CEW395 | Descriptor: | (2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide, DI(HYDROXYETHYL)ETHER, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ... | Authors: | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | Deposit date: | 2016-03-24 | Release date: | 2016-11-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors. ACS Infect Dis, 3, 2017
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6YPS
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![BU of 6yps by Molmil](/molmil-images/mine/6yps) | Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine | Descriptor: | 4-oxidanylbenzenecarboximidamide, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2020-04-16 | Release date: | 2020-12-09 | Last modified: | 2020-12-30 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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4QXU
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![BU of 4qxu by Molmil](/molmil-images/mine/4qxu) | Novel Inhibition Mechanism of Membrane Metalloprotease by an Exosite-Swiveling Conformational antibody | Descriptor: | Matrix metalloproteinase-14, SULFATE ION, anti_MT1-MMP Heavy chain, ... | Authors: | Udi, Y, Grossman, M, Solomonov, I, Dym, O, Rozenberg, H, Moreno, v, Cuiniasse, P, Dive, V, Arroyo, A.G, Sagi, I, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2014-07-22 | Release date: | 2014-12-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Inhibition mechanism of membrane metalloprotease by an exosite-swiveling conformational antibody. Structure, 23, 2015
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8EJN
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![BU of 8ejn by Molmil](/molmil-images/mine/8ejn) | Structure of dehaloperoxidase A in complex with 2,4-dichlorophenol | Descriptor: | 2,4-dichlorophenol, DIMETHYL SULFOXIDE, Dehaloperoxidase A, ... | Authors: | Aktar, M.S, de Serrano, V.S, Franzen, S. | Deposit date: | 2022-09-17 | Release date: | 2023-08-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.481 Å) | Cite: | Comparative study of the binding and activation of 2,4-dichlorophenol by dehaloperoxidase A and B. J.Inorg.Biochem., 247, 2023
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6YH7
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![BU of 6yh7 by Molmil](/molmil-images/mine/6yh7) | Crystal structure of chimeric carbonic anhydrase XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | Descriptor: | 3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2020-03-28 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. Chemistryopen, 10, 2021
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6YH5
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![BU of 6yh5 by Molmil](/molmil-images/mine/6yh5) | Crystal structure of chimeric carbonic anhydrase XII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide | Descriptor: | 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide, BENZOIC ACID, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2020-03-28 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. Chemistryopen, 10, 2021
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6YHA
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![BU of 6yha by Molmil](/molmil-images/mine/6yha) | Crystal structure of chimeric carbonic anhydrase XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | Descriptor: | 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2020-03-28 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. Chemistryopen, 10, 2021
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6YH9
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![BU of 6yh9 by Molmil](/molmil-images/mine/6yh9) | Crystal structure of chimeric carbonic anhydrase XII with 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | Descriptor: | 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2020-03-28 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. Chemistryopen, 10, 2021
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5N1S
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![BU of 5n1s by Molmil](/molmil-images/mine/5n1s) | Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(1H-Indol-2-yl)-benzenesulfonamide | Descriptor: | 4-(1~{H}-indol-2-yl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T, Scozzafava, A, Carta, F. | Deposit date: | 2017-02-06 | Release date: | 2017-12-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Sulfonamide carbonic anhydrase inhibitors: Zinc coordination and tail effects influence inhibitory efficacy and selectivity for different isoforms Inorg.Chim.Acta., 470, 2018
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6YH4
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![BU of 6yh4 by Molmil](/molmil-images/mine/6yh4) | Crystal structure of chimeric carbonic anhydrase XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | Descriptor: | 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2020-03-28 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. Chemistryopen, 10, 2021
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6YHC
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![BU of 6yhc by Molmil](/molmil-images/mine/6yhc) | Crystal structure of chimeric carbonic anhydrase XII with 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | Descriptor: | 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2020-03-28 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII. Chemistryopen, 10, 2021
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7FNA
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![BU of 7fna by Molmil](/molmil-images/mine/7fna) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07A11 from the F2X-Universal Library | Descriptor: | 3-bromo-4-methoxy-N-methylbenzene-1-sulfonamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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8DYS
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![BU of 8dys by Molmil](/molmil-images/mine/8dys) | Crystal structure of human Eukaryotic translation initiation factor 2A (eIF2A) | Descriptor: | 1,2-ETHANEDIOL, Eukaryotic translation initiation factor 2A, GLYCEROL, ... | Authors: | Righetto, G.L, Zeng, H, Dong, A, Li, Y, Hutchinson, A, Seitova, A, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2022-08-05 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of human Eukaryotic translation initiation factor 2A (eIF2A) To Be Published
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8FDK
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![BU of 8fdk by Molmil](/molmil-images/mine/8fdk) | Phenylhydroxylamine in Reaction with Human Hemoglobin | Descriptor: | GLYCEROL, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Powell, S.M, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2022-12-03 | Release date: | 2023-07-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structural investigations of heme protein derivatives resulting from reactions of aryl- and alkylhydroxylamines with human hemoglobin. J.Inorg.Biochem., 246, 2023
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4YFI
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![BU of 4yfi by Molmil](/molmil-images/mine/4yfi) | TNNI3K complexed with inhibitor 1 | Descriptor: | N-methyl-3-(9H-purin-6-ylamino)benzenesulfonamide, Serine/threonine-protein kinase TNNI3K | Authors: | Shewchuk, L.M, Wang, L, Lawhorn, B.G. | Deposit date: | 2015-02-25 | Release date: | 2015-09-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K). J.Med.Chem., 58, 2015
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4JMA
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![BU of 4jma by Molmil](/molmil-images/mine/4jma) | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-Fluorocatechol | Descriptor: | 3-FLUOROBENZENE-1,2-DIOL, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Boyce, S.E, Fischer, M, Fish, I. | Deposit date: | 2013-03-13 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013
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7H37
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![BU of 7h37 by Molmil](/molmil-images/mine/7h37) | Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z45527714 (A71EV2A-x0332) | Descriptor: | 2-chloro-N-methylbenzene-1-sulfonamide, DIMETHYL SULFOXIDE, Protease 2A, ... | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Godoy, A.S, Aschenbrenner, J.C, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | Deposit date: | 2024-04-04 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease To Be Published
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7LOB
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![BU of 7lob by Molmil](/molmil-images/mine/7lob) | T4 lysozyme mutant L99A in complex with 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene | Descriptor: | 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | Deposit date: | 2021-02-09 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Energy penalties enhance flexible receptor docking in a model cavity. Proc.Natl.Acad.Sci.USA, 118, 2021
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6UTR
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![BU of 6utr by Molmil](/molmil-images/mine/6utr) | LarE, a sulfur transferase involved in synthesis of the cofactor for lactate racemase in complex with copper | Descriptor: | ATP-dependent sacrificial sulfur transferase LarE, COPPER (II) ION, PHOSPHATE ION, ... | Authors: | Fellner, M, Huizenga, K, Hausinger, R.P, Hu, J. | Deposit date: | 2019-10-29 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Crystallographic characterization of a tri-Asp metal-binding site at the three-fold symmetry axis of LarE. Sci Rep, 10, 2020
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