2J8G
 
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3ZSX
 | | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | | Descriptor: | 1,2-ETHANEDIOL, 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate, ACETATE ION, ... | | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | | Deposit date: | 2011-07-01 | | Release date: | 2012-07-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
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3ZSV
 | | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | | Descriptor: | (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium, 1,2-ETHANEDIOL, ACETIC ACID, ... | | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | | Deposit date: | 2011-07-01 | | Release date: | 2012-07-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
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4UVD
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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4UVM
 | | In meso crystal structure of the POT family transporter PepTSo | | Descriptor: | (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, GLUTATHIONE UPTAKE TRANSPORTER | | Authors: | Lyons, J.A, Solcan, N, Caffrey, M, Newstead, S. | | Deposit date: | 2014-08-07 | | Release date: | 2015-02-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Gating Topology of the Proton-Coupled Oligopeptide Symporters.
Structure, 23, 2015
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4UV4
 | | Crystal structure of anti-FPR Fpro0165 Fab fragment | | Descriptor: | FPRO0165 FAB | | Authors: | Douthwaite, J.A, Sridharan, S, Huntington, C, Marwood, R, Hammersley, J, Hakulinen, J.K, Ek, M, Sjogren, T, Rider, D, Privezentzev, C, Seaman, J.C, Cariuk, P, Knights, V, Young, J, Wilkinson, T, Sleeman, M, Finch, D.K, Lowe, D.C, Vaughan, T.J. | | Deposit date: | 2014-08-04 | | Release date: | 2014-12-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Affinity Maturation of a Novel Antagonistic Human Monoclonal Antibody with a Long Vh Cdr3 Targeting the Class a Gpcr Formyl-Peptide Receptor 1.
Mabs, 7, 2015
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4UVE
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 9 | | Descriptor: | 2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLETHANOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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4UVG
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 15 | | Descriptor: | 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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7ZV5
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7ZV7
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7ZV8
 | | Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, OCTANOIC ACID (CAPRYLIC ACID), ... | | Authors: | Rahimova, R, Di Micco, S, Marquez, J.A. | | Deposit date: | 2022-05-13 | | Release date: | 2022-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2.
Eur.J.Med.Chem., 244, 2022
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8A4I
 | | Crystal structure of SALL4 zinc finger cluster 4 with AT-rich DNA | | Descriptor: | DNA (5'-D(*GP*AP*TP*AP*TP*TP*AP*AP*TP*AP*TP*C)-3'), MAGNESIUM ION, Sal-like protein 4, ... | | Authors: | Watson, J.A, Pantier, R, Jayachandran, U, Chhatbar, K, Alexander-Howden, B, Kruusvee, V, Prendecki, M, Bird, A, Cook, A.G. | | Deposit date: | 2022-06-11 | | Release date: | 2023-01-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structure of SALL4 zinc finger domain reveals link between AT-rich DNA binding and Okihiro syndrome.
Life Sci Alliance, 6, 2023
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8A39
 | | Crystal Structure of PaaX from Escherichia coli W | | Descriptor: | DNA-binding transcriptional repressor of phenylacetic acid degradation, aryl-CoA responsive, GLYCEROL, ... | | Authors: | Molina, R, Alba-Perez, A, Hermoso, J.A. | | Deposit date: | 2022-06-07 | | Release date: | 2023-07-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural characterization of PaaX, the main repressor of the phenylacetate degradation pathway in Escherichia coli W: A novel fold of transcription regulator proteins.
Int.J.Biol.Macromol., 254, 2024
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4US4
 | | Crystal Structure of the Bacterial NSS Member MhsT in an Occluded Inward-Facing State (lipidic cubic phase form) | | Descriptor: | (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, SODIUM ION, ... | | Authors: | Malinauskaite, L, Quick, M, Reinhard, L, Lyons, J.A, Yano, H, Javitch, J.A, Nissen, P. | | Deposit date: | 2014-07-02 | | Release date: | 2014-09-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Mechanism for Intracellular Release of Na+ by Neurotransmitter/Sodium Symporters
Nat.Struct.Mol.Biol., 21, 2014
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8IJ6
 | | Crystal structure of alcohol dehydrogenase from Burkholderia gladioli with NADP | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative short-chain dehydrogenases/reductase family protein | | Authors: | Han, X, Mei, Z.L, Liu, W.D, Sun, Z.T, Ma, J.A. | | Deposit date: | 2023-02-26 | | Release date: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Crystal structure of alcohol dehydrogenase from Burkholderia gladioli with NADP
To Be Published
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8IJ8
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8IJ7
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8IJG
 | | Crystal structure of alcohol dehydrogenase M5 from Burkholderia gladioli with NADP | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative short-chain dehydrogenases/reductase family protein | | Authors: | Han, X, Mei, Z.L, Liu, W.D, Sun, Z.T, Ma, J.A. | | Deposit date: | 2023-02-27 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal structure of alcohol dehydrogenase from Burkholderia gladioli with NADP
To Be Published
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1JCV
 | | REDUCED BRIDGE-BROKEN YEAST CU/ZN SUPEROXIDE DISMUTASE LOW TEMPERATURE (-180C) STRUCTURE | | Descriptor: | COPPER (II) ION, CU/ZN SUPEROXIDE DISMUTASE, ZINC ION | | Authors: | Ogihara, N.L, Parge, H.E, Hart, P.J, Weiss, M.S, Valentine, J.S, Eisenberg, D.S, Tainer, J.A. | | Deposit date: | 1995-12-07 | | Release date: | 1996-03-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Unusual trigonal-planar copper configuration revealed in the atomic structure of yeast copper-zinc superoxide dismutase.
Biochemistry, 35, 1996
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6VRH
 | | Cryo-EM structure of the wild-type human serotonin transporter complexed with paroxetine and 8B6 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8B6 antibody, heavy chain, ... | | Authors: | Coleman, J.A, Navratna, V, Yang, D. | | Deposit date: | 2020-02-07 | | Release date: | 2020-03-11 | | Last modified: | 2020-09-23 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Chemical and structural investigation of the paroxetine-human serotonin transporter complex.
Elife, 9, 2020
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6VRL
 | | Cryo-EM structure of the wild-type human serotonin transporter complexed with I-paroxetine and 8B6 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8B6 antibody, heavy chain, ... | | Authors: | Coleman, J.A, Navratna, V, Yang, D. | | Deposit date: | 2020-02-07 | | Release date: | 2020-03-11 | | Last modified: | 2020-09-23 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Chemical and structural investigation of the paroxetine-human serotonin transporter complex.
Elife, 9, 2020
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3EH5
 | | Structure of the reduced form of cytochrome ba3 oxidase from Thermus thermophilus | | Descriptor: | COPPER (I) ION, Cytochrome c oxidase polypeptide 2A, Cytochrome c oxidase subunit 1, ... | | Authors: | Liu, B, Chen, Y, Doukov, T, Soltis, S.M, Stout, D, Fee, J.A. | | Deposit date: | 2008-09-11 | | Release date: | 2009-04-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Combined microspectrophotometric and crystallographic examination of chemically reduced and X-ray radiation-reduced forms of cytochrome ba3 oxidase from Thermus thermophilus: structure of the reduced form of the enzyme.
Biochemistry, 48, 2009
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6W2C
 | | Anomalous iodine signal reveals the position of I-paroxetine complexed with the serotonin transporter at the central site | | Descriptor: | 8B6 heavy chain antibody fragment, 8B6 light chain antibody fragment, I-paroxetine, ... | | Authors: | Coleman, J.A, Navratna, V, Yang, D. | | Deposit date: | 2020-03-05 | | Release date: | 2020-03-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (6.3 Å) | | Cite: | Chemical and structural investigation of the paroxetine-human serotonin transporter complex.
Elife, 9, 2020
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3ESX
 | | E16KE61KD126KD150K Flavodoxin from Anabaena | | Descriptor: | CALCIUM ION, CHLORIDE ION, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Herguedas, B, Hermoso, J.A, Martinez-Julvez, M, Goni, G, Medina, M. | | Deposit date: | 2008-10-06 | | Release date: | 2009-02-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Flavodoxin: A compromise between efficiency and versatility in the electron transfer from Photosystem I to Ferredoxin-NADP(+) reductase
Biochim.Biophys.Acta, 1787, 2009
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3ESY
 | | E16KE61K Flavodoxin from Anabaena | | Descriptor: | FLAVIN MONONUCLEOTIDE, Flavodoxin, GLYCEROL | | Authors: | Herguedas, B, Martinez-Julvez, M, Hermoso, J.A, Goni, G, Medina, M. | | Deposit date: | 2008-10-06 | | Release date: | 2009-02-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Flavodoxin: A compromise between efficiency and versatility in the electron transfer from Photosystem I to Ferredoxin-NADP(+) reductase
Biochim.Biophys.Acta, 1787, 2009
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