6VS5
 
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (fragment 1) | | Descriptor: | 5-methyl-1-phenyl-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Tyrakis, P, Blundell, T, Dias, M.V.B. | | Deposit date: | 2020-02-10 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.758 Å) | | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
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6VVB
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with 6-methyl-5-(4-phenylthiazol-2-yl)-2- (trifluoromethyl)nicotinic acid (fragment 10) | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid, Dihydrofolate reductase, ... | | Authors: | Tyrakis, P, Dias, M.V.B. | | Deposit date: | 2020-02-17 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
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1K21
 | | HUMAN THROMBIN-INHIBITOR COMPLEX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, Prothrombin, ... | | Authors: | Stubbs, M.T, Musil, D. | | Deposit date: | 2001-09-26 | | Release date: | 2002-05-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
J.Mol.Biol., 313, 2001
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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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6VV9
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB300 | | Descriptor: | 5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B. | | Deposit date: | 2020-02-17 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
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6VS8
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5NND
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Histone H3 | | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2017-04-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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1L0R
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1L5P
 | | Crystal Structure of Trichomonas vaginalis Ferredoxin | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, ferredoxin | | Authors: | Crossnoe, C.R, Germanas, J.P, Le Magueres, P, Mustata, G, Krause, K.L. | | Deposit date: | 2002-03-07 | | Release date: | 2002-08-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The crystal structure of Trichomonas vaginalis ferredoxin provides insight into metronidazole activation.
J.Mol.Biol., 318, 2002
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1KBQ
 | | Complex of Human NAD(P)H quinone Oxidoreductase with 5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)indole-4,7-dione (ES936) | | Descriptor: | 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4,7-DIONE, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1 | | Authors: | Faig, M, Bianchet, M.A, Amzel, L.M. | | Deposit date: | 2001-11-06 | | Release date: | 2002-01-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Characterization of a mechanism-based inhibitor of NAD(P)H:quinone oxidoreductase 1 by biochemical, X-ray crystallographic, and mass spectrometric approaches.
Biochemistry, 40, 2001
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6QTK
 | | 2.31A structure of gepotidacin with S.aureus DNA gyrase and doubly nicked DNA | | Descriptor: | (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit A, ... | | Authors: | Bax, B.D. | | Deposit date: | 2019-02-25 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Mechanistic and Structural Basis for the Actions of the Antibacterial Gepotidacin against Staphylococcus aureus Gyrase.
Acs Infect Dis., 5, 2019
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1GP5
 | | Anthocyanidin synthase from Arabidopsis thaliana complexed with trans-dihydroquercetin | | Descriptor: | (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE, (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Wilmouth, R.C, Turnbull, J.J, Welford, R.W.D, Clifton, I.J, Prescott, A.G, Schofield, C.J. | | Deposit date: | 2001-10-30 | | Release date: | 2002-02-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Mechanism of Anthocyanidin Synthase from Arabidopsis Thaliana.
Structure, 10, 2002
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5LEX
 | | Native human 20S proteasome in Mg-Acetate at 2.2 Angstrom | | Descriptor: | MAGNESIUM ION, PENTAETHYLENE GLYCOL, POTASSIUM ION, ... | | Authors: | Schrader, J, Henneberg, F, Mata, R, Tittmann, K, Schneider, T.R, Stark, H, Bourenkov, G, Chari, A. | | Deposit date: | 2016-06-30 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Science, 353, 2016
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1K9Y
 | | The PAPase Hal2p complexed with magnesium ions and reaction products: AMP and inorganic phosphate | | Descriptor: | ADENOSINE MONOPHOSPHATE, BETA-MERCAPTOETHANOL, Halotolerance protein HAL2, ... | | Authors: | Patel, S, Albert, A, Blundell, T.L. | | Deposit date: | 2001-10-31 | | Release date: | 2001-11-07 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural enzymology of Li(+)-sensitive/Mg(2+)-dependent phosphatases.
J.Mol.Biol., 320, 2002
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6QTP
 | | 2.37A structure of gepotidacin with S.aureus DNA gyrase and uncleaved DNA | | Descriptor: | (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione, DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*AP*GP*CP*TP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ... | | Authors: | Bax, B.D. | | Deposit date: | 2019-02-25 | | Release date: | 2019-03-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Mechanistic and Structural Basis for the Actions of the Antibacterial Gepotidacin against Staphylococcus aureus Gyrase.
Acs Infect Dis., 5, 2019
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5LE5
 | | Native human 20S proteasome at 1.8 Angstrom | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, PENTAETHYLENE GLYCOL, ... | | Authors: | Schrader, J, Henneberg, F, Mata, R, Tittmann, K, Schneider, T.R, Stark, H, Bourenkov, G, Chari, A. | | Deposit date: | 2016-06-29 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Science, 353, 2016
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1KA1
 | | The PAPase Hal2p complexed with calcium and magnesium ions and reaction substrate: PAP | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, BETA-MERCAPTOETHANOL, CALCIUM ION, ... | | Authors: | Patel, S, Albert, A, Blundell, T.L. | | Deposit date: | 2001-10-31 | | Release date: | 2001-11-07 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural enzymology of Li(+)-sensitive/Mg(2+)-dependent phosphatases.
J.Mol.Biol., 320, 2002
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1K9U
 | | Crystal Structure of the Calcium-Binding Pollen Allergen Phl p 7 (Polcalcin) at 1.75 Angstroem | | Descriptor: | CALCIUM ION, Polcalcin Phl p 7, SULFATE ION | | Authors: | Verdino, P, Westritschnig, K, Valenta, R, Keller, W. | | Deposit date: | 2001-10-30 | | Release date: | 2003-04-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The cross-reactive calcium-binding pollen allergen, Phl p 7, reveals a novel dimer assembly
EMBO J., 21, 2002
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1HCK
 | | HUMAN CYCLIN-DEPENDENT KINASE 2 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, HUMAN CYCLIN-DEPENDENT KINASE 2, MAGNESIUM ION | | Authors: | Schulze-Gahmen, U, De Bondt, H.L, Kim, S.-H. | | Deposit date: | 1996-06-03 | | Release date: | 1996-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-resolution crystal structures of human cyclin-dependent kinase 2 with and without ATP: bound waters and natural ligand as guides for inhibitor design.
J.Med.Chem., 39, 1996
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1GZ5
 | | Trehalose-6-phosphate synthase. OtsA | | Descriptor: | 6-O-phosphono-alpha-D-glucopyranose, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE, IMIDAZOLE, ... | | Authors: | Gibson, R.P, Turkenburg, J.P, Davies, G.J. | | Deposit date: | 2002-05-15 | | Release date: | 2003-02-07 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Insights Into Trehalose Synthesis Provided by the Structure of the Retaining Glycosyltransferase Otsa
Chem.Biol., 9, 2002
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1L0Z
 | | THE STRUCTURE OF PORCINE PANCREATIC ELASTASE COMPLEXED WITH XENON AND BROMIDE, CRYOPROTECTED WITH DRY PARAFFIN OIL | | Descriptor: | BROMIDE ION, ELASTASE 1, SODIUM ION, ... | | Authors: | Tucker, P.A, Panjikar, S. | | Deposit date: | 2002-02-14 | | Release date: | 2002-08-28 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Xenon derivatization of halide-soaked protein crystals.
Acta Crystallogr.,Sect.D, 58, 2002
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1L1G
 | | The Structure of Porcine Pancreatic Elastase Complexed with Xenon and Bromide, Cryoprotected with Glycerol | | Descriptor: | BROMIDE ION, ELASTASE 1, GLYCEROL, ... | | Authors: | Panjikar, S, Tucker, P.A. | | Deposit date: | 2002-02-16 | | Release date: | 2002-08-28 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Xenon derivatization of halide-soaked protein crystals.
Acta Crystallogr.,Sect.D, 58, 2002
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1KZP
 | | PROTEIN FARNESYLTRANSFERASE COMPLEXED WITH A FARNESYLATED K-RAS4B PEPTIDE PRODUCT | | Descriptor: | ACETIC ACID, FARNESYL, Farnesylated K-Ras4B peptide product, ... | | Authors: | Long, S.B, Casey, P.J, Beese, L.S. | | Deposit date: | 2002-02-07 | | Release date: | 2002-10-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Reaction path of protein farnesyltransferase at atomic resolution
Nature, 419, 2002
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8R02
 | | Crystal structure of the retromer complex VPS29/VPS35 with the ligand bis-1,3-phenyl guanylhydrazone, 2a | | Descriptor: | Bis-1,3-phenyl guanylhydrazon, Vacuolar protein sorting-associated protein 29, Vacuolar protein sorting-associated protein 35 | | Authors: | Milani, M, Fagnani, E. | | Deposit date: | 2023-10-30 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Stabilization of the retromer complex: Analysis of novel binding sites of bis-1,3-phenyl guanylhydrazone 2a to the VPS29/VPS35 interface.
Comput Struct Biotechnol J, 23, 2024
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1H3O
 | | Crystal Structure of the Human TAF4-TAF12 (TAFII135-TAFII20) Complex | | Descriptor: | TRANSCRIPTION INITIATION FACTOR TFIID 135 KDA SUBUNIT, TRANSCRIPTION INITIATION FACTOR TFIID 20/15 KDA SUBUNITS | | Authors: | Werten, S, Mitschler, A, Moras, D. | | Deposit date: | 2002-09-12 | | Release date: | 2002-09-26 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of a Subcomplex of Human Transcription Factor TFIID Formed by TATA Binding Protein-Associated Factors Htaf4 (Htaf(II)135) and Htaf12 (Htaf(II)20).
J.Biol.Chem., 277, 2002
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