7P2W
 
 | | E.coli GyrB24 with inhibitor LMD92 (EBL2682) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, ... | | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7P2M
 | | E.coli GyrB24 with inhibitor LMD43 (EBL2560) | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B, PHOSPHATE ION | | Authors: | Stevenson, C.E.M, Lawson, D.M, Maxwell, A.M, Henderson, S.R, Kikelj, D, Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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4BD0
 | | X-ray structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB) | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, BETA-LACTAMASE TOHO-1, SULFATE ION | | Authors: | Tomanicek, S.J, Weiss, K.L, Standaert, R.F, Ostermann, A, Schrader, T.E, Ng, J.D, Coates, L. | | Deposit date: | 2012-10-04 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.207 Å) | | Cite: | Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
J.Biol.Chem., 288, 2013
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4BKE
 | | Recombinant human serum albumin with palmitic acid. Synthetic cationic antimicrobial peptides bind with their hydrophobic parts to drug site II of human serum albumin | | Descriptor: | PALMITIC ACID, SERUM ALBUMIN | | Authors: | Sivertsen, A, Isaksson, J, Leiros, H.-K.S, Svenson, J, Svendsen, J.-S, Brandsdal, B.-O. | | Deposit date: | 2013-04-24 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Synthetic Cationic Antimicrobial Peptides Bind with Their Hydrophobic Parts to Drug Site II of Human Serum Albumin.
Bmc Struct.Biol., 14, 2014
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1ERO
 | | X-RAY CRYSTAL STRUCTURE OF TEM-1 BETA LACTAMASE IN COMPLEX WITH A DESIGNED BORONIC ACID INHIBITOR (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID | | Descriptor: | (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID, TEM-1 BETA-LACTAMASE | | Authors: | Ness, S, Martin, R, Kindler, A.M, Paetzel, M, Gold, M, Jones, J.B, Strynadka, N.C.J. | | Deposit date: | 2000-04-06 | | Release date: | 2000-05-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based design guides the improved efficacy of deacylation transition state analogue inhibitors of TEM-1 beta-Lactamase(,).
Biochemistry, 39, 2000
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2YET
 | | Thermoascus GH61 isozyme A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYL GROUP, COPPER (II) ION, ... | | Authors: | Otten, H, Quinlan, R.J, Sweeney, M.D, Poulsen, J.-C.N, Johansen, K.S, Krogh, K.B.R.M, Joergensen, C.I, Tovborg, M, Anthonsen, A, Tryfona, T, Walter, C.P, Dupree, P, Xu, F, Davies, G.J, Walton, P.H, Lo Leggio, L. | | Deposit date: | 2011-03-30 | | Release date: | 2011-09-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.502 Å) | | Cite: | Insights Into the Oxidative Degradation of Cellulose by a Copper Metalloenzyme that Exploits Biomass Components.
Proc.Natl.Acad.Sci.USA, 108, 2011
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1EPY
 | | T4 LYSOZYME MUTANT, T21H/C54T/C97A/Q141H/T142H | | Descriptor: | CHLORIDE ION, COBALT (II) ION, LYSOZYME, ... | | Authors: | Wray, J.W, Baase, W.A, Ostheimer, G.J, Zhang, X.-J, Matthews, B.W. | | Deposit date: | 2000-03-29 | | Release date: | 2000-04-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Use of a non-rigid region in T4 lysozyme to design an adaptable metal-binding site.
Protein Eng., 13, 2000
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6QMR
 | | Complement factor D in complex with the inhibitor (S)-2-(2-((3'-(1-amino-2-hydroxyethyl)-[1,1'-biphenyl]-3-yl)methoxy)phenyl)acetic acid | | Descriptor: | 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid, Complement factor D | | Authors: | Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M. | | Deposit date: | 2019-02-08 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
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5KSG
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1EV4
 | | RAT GLUTATHIONE S-TRANSFERASE A1-1: MUTANT W21F/F220Y WITH GSO3 BOUND | | Descriptor: | GLUTATHIONE S-TRANSFERASE A1-1, GLUTATHIONE SULFONIC ACID, SULFATE ION | | Authors: | Adman, E.T, Le Trong, I, Stenkamp, R.E, Nieslanik, B.S, Dietze, E.C, Tai, G, Ibarra, C, Atkins, W.M. | | Deposit date: | 2000-04-19 | | Release date: | 2001-02-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Localization of the C-terminus of rat glutathione S-transferase A1-1: crystal structure of mutants W21F and W21F/F220Y.
Proteins, 42, 2001
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1EYW
 | | THREE-DIMENSIONAL STRUCTURE OF THE ZINC-CONTAINING PHOSPHOTRIESTERASE WITH BOUND SUBSTRATE ANALOG TRIETHYLPHOSPHATE | | Descriptor: | 2-PHENYL-ETHANOL, PHOSPHOTRIESTERASE, TRIETHYL PHOSPHATE, ... | | Authors: | Holden, H.M, Benning, M.M, Raushel, F.M, Hong, S.-B. | | Deposit date: | 2000-05-09 | | Release date: | 2000-12-20 | | Last modified: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The binding of substrate analogs to phosphotriesterase.
J.Biol.Chem., 275, 2000
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3MQG
 | | crystal structure of the 3-N-acetyl transferase WlbB from Bordetella petrii in complex with acetyl-CoA | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ACETYL COENZYME *A, ... | | Authors: | Thoden, J.B, Holden, H.M. | | Deposit date: | 2010-04-28 | | Release date: | 2010-05-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Molecular structure of WlbB, a bacterial N-acetyltransferase involved in the biosynthesis of 2,3-diacetamido-2,3-dideoxy-D-mannuronic acid .
Biochemistry, 49, 2010
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4K2F
 | | Structure of Pseudomonas aeruginosa PvdQ bound to BRD-A08522488 | | Descriptor: | (2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile, 1,2-ETHANEDIOL, Acyl-homoserine lactone acylase PvdQ | | Authors: | Drake, E.J, Wurst, J.M, Theriault, J.R, Munoz, B, Gulick, A.M. | | Deposit date: | 2013-04-09 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Identification of Inhibitors of PvdQ, an Enzyme Involved in the Synthesis of the Siderophore Pyoverdine.
Acs Chem.Biol., 9, 2014
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1ETB
 | | THE X-RAY CRYSTAL STRUCTURE REFINEMENTS OF NORMAL HUMAN TRANSTHYRETIN AND THE AMYLOIDOGENIC VAL 30-->MET VARIANT TO 1.7 ANGSTROMS RESOLUTION | | Descriptor: | 3,5,3',5'-TETRAIODO-L-THYRONINE, TRANSTHYRETIN | | Authors: | Braden, B.C, Steinrauf, L.K, Hamilton, J.A. | | Deposit date: | 1993-05-12 | | Release date: | 1995-01-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The x-ray crystal structure refinements of normal human transthyretin and the amyloidogenic Val-30-->Met variant to 1.7-A resolution.
J.Biol.Chem., 268, 1993
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6QN7
 | | Structure of bovine anti-RSV hybrid Fab B4HC-B13LC | | Descriptor: | Heavy chain of bovine anti-RSV B4, Light chain of bovine anti-RSV B13 | | Authors: | Ren, J, Nettleship, J.E, Harris, G, Mwangi, W, Rhaman, N, Grant, C, Kotecha, A, Fry, E, Charleston, B, Stuart, D.I, Hammond, J, Owens, R.J. | | Deposit date: | 2019-02-10 | | Release date: | 2019-05-29 | | Last modified: | 2019-08-21 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The role of the light chain in the structure and binding activity of two cattle antibodies that neutralize bovine respiratory syncytial virus.
Mol.Immunol., 112, 2019
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6QMT
 | | Complement factor D in complex with the inhibitor 2-(2-(3'-(aminomethyl)-[1,1'-biphenyl]-3-carboxamido)phenyl)acetic acid | | Descriptor: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Complement factor D | | Authors: | Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M. | | Deposit date: | 2019-02-08 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
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7PI4
 | | FAK Protac GSK215 in complex with FAK and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Chung, C. | | Deposit date: | 2021-08-19 | | Release date: | 2021-09-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery and Characterisation of Highly Cooperative FAK-Degrading PROTACs.
Angew.Chem.Int.Ed.Engl., 60, 2021
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1RIT
 | | Crystal structure of Peanut lectin in complex with meso-tetrasulphonatophenylporphyrin and lactose | | Descriptor: | 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHINE, CALCIUM ION, Galactose-binding lectin, ... | | Authors: | Goel, M, Kaur, K.J, Maiya, B.G, Swamy, M.J, Salunke, D.M. | | Deposit date: | 2003-11-17 | | Release date: | 2004-12-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal structures of the PNA-porphyrin complex in the presence and absence of lactose: mapping the conformational changes on lactose binding, interacting surfaces, and supramolecular aggregations.
Biochemistry, 44, 2005
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7PLQ
 | | Crystal structure of the PARP domain of wheat SRO1 | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, GLYCEROL, ... | | Authors: | Wirthmueller, L, Loll, B. | | Deposit date: | 2021-09-01 | | Release date: | 2021-10-27 | | Last modified: | 2022-11-09 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | The superior salinity tolerance of bread wheat cultivar Shanrong No. 3 is unlikely to be caused by elevated Ta-sro1 poly-(ADP-ribose) polymerase activity.
Plant Cell, 34, 2022
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3MQH
 | | crystal structure of the 3-N-acetyl transferase WlbB from Bordetella petrii in complex with CoA and UDP-3-amino-2-acetamido-2,3-dideoxy glucuronic acid | | Descriptor: | (2S,3S,4R,5R,6R)-5-(acetylamino)-4-amino-6-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxytetrahydro-2H-pyran-2-carboxylic acid, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | thoden, J.B, holden, H.M. | | Deposit date: | 2010-04-28 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Molecular structure of WlbB, a bacterial N-acetyltransferase involved in the biosynthesis of 2,3-diacetamido-2,3-dideoxy-D-mannuronic acid .
Biochemistry, 49, 2010
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5A8A
 | | Crystal structure of the riboflavin kinase module of FAD synthetase from Corynebacterium ammoniagenes in complex with FMN and ADP (P3 2 21) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | | Authors: | Herguedas, B, Martinez-Julvez, M, Hermoso, J.A, Medina, M. | | Deposit date: | 2015-07-13 | | Release date: | 2015-12-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Insights Into the Synthesis of Fmn in Prokaryotic Organisms.
Acta Crystallogr.,Sect.D, 71, 2015
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2Y9X
 | | Crystal structure of PPO3, a tyrosinase from Agaricus bisporus, in deoxy-form that contains additional unknown lectin-like subunit, with inhibitor tropolone | | Descriptor: | 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE, COPPER (II) ION, HOLMIUM ATOM, ... | | Authors: | Ismaya, W.T, Rozeboom, H.J, Weijn, A, Mes, J.J, Fusetti, F, Wichers, H.J, Dijkstra, B.W. | | Deposit date: | 2011-02-17 | | Release date: | 2011-07-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Crystal Structure of Agaricus Bisporus Mushroom Tyrosinase: Identity of the Tetramer Subunits and Interaction with Tropolone.
Biochemistry, 50, 2011
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5ADK
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-(Dimethylamino)methyl)phenoxy)methyl)quinolin-2- amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2015-08-20 | | Release date: | 2015-10-28 | | Last modified: | 2015-11-25 | | Method: | X-RAY DIFFRACTION (1.805 Å) | | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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6DWZ
 | | Hermes transposase deletion dimer complex with (C/G) DNA | | Descriptor: | DNA (26-MER), DNA (5'-D(*GP*AP*GP*AP*AP*CP*AP*AP*CP*AP*AP*CP*AP*AP*G)-3'), DNA (5'-D(*GP*CP*GP*TP*GP*AP*C)-3'), ... | | Authors: | Dyda, F, Hickman, A.B. | | Deposit date: | 2018-06-28 | | Release date: | 2018-09-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insights into the mechanism of double strand break formation by Hermes, a hAT family eukaryotic DNA transposase.
Nucleic Acids Res., 46, 2018
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3MCV
 | | Structure of PTR1 from Trypanosoma brucei in ternary complex with 2,4-diamino-5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]-pyrimidine and NADP+ | | Descriptor: | 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Tulloch, L.B, Hunter, W.N. | | Deposit date: | 2010-03-29 | | Release date: | 2010-06-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | High-resolution structures of Trypanosoma brucei pteridine reductase ligand complexes inform on the placement of new molecular entities in the active site of a potential drug target.
Acta Crystallogr.,Sect.D, 66, 2010
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