6G4X
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![BU of 6g4x by Molmil](/molmil-images/mine/6g4x) | The solution NMR structure of [C18S,C24S]brevinin-1BYa in sodium dodecyl sulphate micelles | Descriptor: | [C18S,C24S]brevinin-1BYa | Authors: | Timmons, P.B, O'Flynn, D.P, Conlon, J.M, Hewage, C.M. | Deposit date: | 2018-03-28 | Release date: | 2019-10-16 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Insights into conformation and membrane interactions of the acyclic and dicarba-bridged brevinin-1BYa antimicrobial peptides. Eur.Biophys.J., 48, 2019
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1H1B
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![BU of 1h1b by Molmil](/molmil-images/mine/1h1b) | Crystal structure of human neutrophil elastase complexed with an inhibitor (GW475151) | Descriptor: | (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRROLIDIN-2-YL)BUTANOIC ACID, LEUKOCYTE ELASTASE, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Macdonald, S.J.F, Dowle, M.D, Harrison, L.A, Clarke, G.D.E, Inglis, G.G.A, Johnson, M.R, Smith, R.A, Amour, A, Fleetwood, G, Humphreys, D.C, Molloy, C.R, Dixon, M, Godward, R.E, Wonacott, A.J, Singh, O.M.P, Hodgson, S.T, Hardy, G.W. | Deposit date: | 2002-07-05 | Release date: | 2002-08-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Further Pyrrolidine Trans-Lactams as Inhibitors of Human Neutrophil Elastase (Hne) with Potential as Development Candidates and the Crystal Structure of Hne Complexed with an Inhibitor (Gw475151) J.Med.Chem., 45, 2002
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6C1W
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![BU of 6c1w by Molmil](/molmil-images/mine/6c1w) | A tethered niacin-derived pincer complex with a nickel-carbon or sulfite-carbon bond in lactate racemase | Descriptor: | (4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid, 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium, Lactate racemase, ... | Authors: | Fellner, M, Desguin, B, Hausinger, R.P, Hu, J. | Deposit date: | 2018-01-05 | Release date: | 2018-03-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.398 Å) | Cite: | Lactate Racemase Nickel-Pincer Cofactor Operates by a Proton-Coupled Hydride Transfer Mechanism. Biochemistry, 57, 2018
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3HZW
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![BU of 3hzw by Molmil](/molmil-images/mine/3hzw) | Crystal structure of bothropstoxin-I chemically modified by p-bromophenacyl bromide (BPB) | Descriptor: | ISOPROPYL ALCOHOL, Phospholipase A2 homolog bothropstoxin-1, p-Bromophenacyl bromide | Authors: | Fernandes, C.A.H, Marchi-Salvador, D.P, Soares, A.M, Fontes, M.R.M. | Deposit date: | 2009-06-24 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Comparison between apo and complexed structures of bothropstoxin-I reveals the role of Lys122 and Ca(2+)-binding loop region for the catalytically inactive Lys49-PLA(2)s. J.Struct.Biol., 171, 2010
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2WI7
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![BU of 2wi7 by Molmil](/molmil-images/mine/2wi7) | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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6PTT
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![BU of 6ptt by Molmil](/molmil-images/mine/6ptt) | Soluble model of Arabidopsis thaliana CuA (Tt3LAt) | Descriptor: | Cytochrome c oxidase subunit 2, DINUCLEAR COPPER ION | Authors: | Lisa, M.N, Giannini, E, Llases, M.E, Alzari, P.M, Vila, A.J. | Deposit date: | 2019-07-16 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Unexpected electron spin density on the axial methionine ligand in CuAsuggests its involvement in electron pathways. Chem.Commun.(Camb.), 56, 2020
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5VKZ
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![BU of 5vkz by Molmil](/molmil-images/mine/5vkz) | Crystal structure of Mdm12 and combinatorial reconstitution of Mdm12/Mmm1 ERMES complexes for structural studies | Descriptor: | Mitochondrial distribution and morphology protein 12 | Authors: | Egea, P.F, AhYoung, A.P, Lu, B, Tan, H.R, Cascio, D. | Deposit date: | 2017-04-24 | Release date: | 2017-07-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (4.1 Å) | Cite: | Crystal structure of Mdm12 and combinatorial reconstitution of Mdm12/Mmm1 ERMES complexes for structural studies. Biochem. Biophys. Res. Commun., 488, 2017
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5IR1
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![BU of 5ir1 by Molmil](/molmil-images/mine/5ir1) | Cetuximab Fab in complex with 3-bromophenylalanine meditope variant | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cetuximab Fab heavy chain, Cetuximab Fab light chain, ... | Authors: | Bzymek, K.P, Williams, J.C. | Deposit date: | 2016-03-11 | Release date: | 2016-10-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.482 Å) | Cite: | Natural and non-natural amino-acid side-chain substitutions: affinity and diffraction studies of meditope-Fab complexes. Acta Crystallogr F Struct Biol Commun, 72, 2016
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6PU0
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![BU of 6pu0 by Molmil](/molmil-images/mine/6pu0) | Pigeon Cryptochrome4 bound to flavin adenine dinucleotide | Descriptor: | 1,2-ETHANEDIOL, Cryptochrome-1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zoltowski, B.D, Chelliah, Y, Wickramaratne, A.C, Jarocha, L, Karki, N, Mouritsen, H, Hore, P.J, Hibbs, R.E, Green, C.B, Takahashi, J.S. | Deposit date: | 2019-07-16 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8979 Å) | Cite: | Chemical and structural analysis of a photoactive vertebrate cryptochrome from pigeon. Proc.Natl.Acad.Sci.USA, 116, 2019
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7B45
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![BU of 7b45 by Molmil](/molmil-images/mine/7b45) | Notum complex with ARUK3003934 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, ... | Authors: | Fish, P, Jones, E.Y. | Deposit date: | 2020-12-02 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
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6MV0
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![BU of 6mv0 by Molmil](/molmil-images/mine/6mv0) | CO-bound Sperm Whale Myoglobin, room temperature structure solved by serial 5degree oscillation crystallography | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Finke, A.D, Wierman, J.L, Pare-Labrosse, O, Sarrachini, A, Besaw, J, Mehrabi, P, Gruner, S.M, Miller, R.J.D. | Deposit date: | 2018-10-24 | Release date: | 2019-03-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Fixed-target serial oscillation crystallography at room temperature. IUCrJ, 6, 2019
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6PYB
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![BU of 6pyb by Molmil](/molmil-images/mine/6pyb) | Sex Hormone-binding globulin mutant E176K in complex with DVT | Descriptor: | 4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol), CALCIUM ION, Sex hormone-binding globulin | Authors: | Round, P.W, Das, S, Van Petegem, F. | Deposit date: | 2019-07-29 | Release date: | 2019-12-25 | Last modified: | 2020-02-12 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular interactions between sex hormone-binding globulin and nonsteroidal ligands that enhance androgen activity. J.Biol.Chem., 295, 2020
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1HHP
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7B50
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![BU of 7b50 by Molmil](/molmil-images/mine/7b50) | Notum complex with ARUK3003778 | Descriptor: | 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Jones, E.Y, Fish, P. | Deposit date: | 2020-12-03 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
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2WI4
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![BU of 2wi4 by Molmil](/molmil-images/mine/2wi4) | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine, HEAT SHOCK PROTEIN, HSP 90-ALPHA | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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1GZ2
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![BU of 1gz2 by Molmil](/molmil-images/mine/1gz2) | |
1H97
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![BU of 1h97 by Molmil](/molmil-images/mine/1h97) | Trematode hemoglobin from Paramphistomum epiclitum | Descriptor: | Globin-3, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Pesce, A, Dewilde, S, Kiger, L, Milani, M, Ascenzi, P, Marden, M.C, Van Hauwaert, M.L, Vanfleteren, J, Moens, L, Bolognesi, M. | Deposit date: | 2001-03-02 | Release date: | 2001-06-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Very High Resolution Structure of a Trematode Hemoglobin Displaying a Tyrb10-Tyre7 Heme Distal Residue Pair and High Oxygen Affinity J.Mol.Biol., 309, 2001
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8DQF
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![BU of 8dqf by Molmil](/molmil-images/mine/8dqf) | Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide | Descriptor: | Carbonic anhydrase, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide, SULFATE ION, ... | Authors: | Marapaka, A.K, Das, C, Flaherty, D.P, Yadav, R. | Deposit date: | 2022-07-19 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria gonorrhoeae alpha-Carbonic Anhydrase. Acs Med.Chem.Lett., 14, 2023
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6BNU
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6BT2
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![BU of 6bt2 by Molmil](/molmil-images/mine/6bt2) | Structure of the human Nocturnin catalytic domain with bound sulfate anion | Descriptor: | MAGNESIUM ION, Nocturnin, SULFATE ION | Authors: | Abshire, E.T, Chasseur, J, Del Rizzo, P, Trievel, R. | Deposit date: | 2017-12-04 | Release date: | 2018-05-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.411 Å) | Cite: | The structure of human Nocturnin reveals a conserved ribonuclease domain that represses target transcript translation and abundance in cells. Nucleic Acids Res., 46, 2018
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7DCO
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![BU of 7dco by Molmil](/molmil-images/mine/7dco) | Cryo-EM structure of the activated spliceosome (Bact complex) at an atomic resolution of 2.5 angstrom | Descriptor: | BJ4_G0014900.mRNA.1.CDS.1, BJ4_G0027490.mRNA.1.CDS.1, BJ4_G0037700.mRNA.1.CDS.1, ... | Authors: | Bai, R, Wan, R, Yan, C, Qi, J, Zhang, P, Lei, J, Shi, Y. | Deposit date: | 2020-10-26 | Release date: | 2021-03-17 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Mechanism of spliceosome remodeling by the ATPase/helicase Prp2 and its coactivator Spp2. Science, 371, 2021
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2Q2T
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![BU of 2q2t by Molmil](/molmil-images/mine/2q2t) | Structure of Chlorella virus DNA ligase-adenylate bound to a 5' phosphorylated nick | Descriptor: | 5'-D(*AP*TP*TP*GP*CP*GP*AP*CP*(OMC)P*C)-3', 5'-D(*TP*TP*CP*CP*GP*AP*TP*AP*GP*TP*GP*GP*GP*GP*TP*CP*GP*CP*AP*AP*T)-3', 5'-D(P*CP*AP*CP*TP*AP*TP*CP*GP*GP*AP*A)-3', ... | Authors: | Lima, C.D, Nandakumar, J, Nair, P.A, Smith, P, Shuman, S. | Deposit date: | 2007-05-29 | Release date: | 2007-07-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for nick recognition by a minimal pluripotent DNA ligase. Nat.Struct.Mol.Biol., 14, 2007
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7THG
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![BU of 7thg by Molmil](/molmil-images/mine/7thg) | |
5VET
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![BU of 5vet by Molmil](/molmil-images/mine/5vet) | PHOSPHOLIPASE A2, RE-REFINEMENT OF THE PDB STRUCTURE 1JQ8 WITHOUT THE PUTATIVE COMPLEXED OLIGOPEPTIDE | Descriptor: | Phospholipase A2 VRV-PL-VIIIa | Authors: | Wlodawer, A, Dauter, Z, Minor, W, Stanfield, R, Porebski, P, Jaskolski, M, Pozharski, E, Weichenberger, C.X, Rupp, B. | Deposit date: | 2017-04-05 | Release date: | 2018-06-20 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Detect, correct, retract: How to manage incorrect structural models. FEBS J., 285, 2018
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7TNV
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![BU of 7tnv by Molmil](/molmil-images/mine/7tnv) | |