5E7Z
 
 | | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis in complex with D/L-tryptophan and D-phenylalanine | | Descriptor: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, D-PHENYLALANINE, D-TRYPTOPHAN, ... | | Authors: | Reichau, S, Jiao, W, Parker, E.J. | | Deposit date: | 2015-10-13 | | Release date: | 2016-06-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids.
Plos One, 11, 2016
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5E40
 | | 3-Deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis with D-tyrosine bound in the phenylalanine binding site | | Descriptor: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, D-TYROSINE, GLYCEROL, ... | | Authors: | Reichau, S, Jiao, W, Parker, E.J. | | Deposit date: | 2015-10-05 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids.
Plos One, 11, 2016
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4Z0M
 | | EchA5 Mycobacterium tuberculosis | | Descriptor: | Enoyl-CoA hydratase | | Authors: | Chaudhary, S, Gokhale, R.S. | | Deposit date: | 2015-03-26 | | Release date: | 2016-02-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Unsaturated Lipid Assimilation by Mycobacteria Requires Auxiliary cis-trans Enoyl CoA Isomerase
Chem.Biol., 22, 2015
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1BLE
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6AEF
 | | PapA2 acyl transferase | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Trehalose-2-sulfate acyltransferase PapA2, ... | | Authors: | Chaudhary, S, Rao, V, Panchal, V. | | Deposit date: | 2018-08-04 | | Release date: | 2019-06-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | A novel mutation alters the stability of PapA2 resulting in the complete abrogation of sulfolipids in clinical mycobacterial strains.
Faseb Bioadv, 1, 2019
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3FXD
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3PFP
 | | Structure of 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis in complex with an active site inhibitor | | Descriptor: | (2R)-2,7-bis(phosphonooxy)heptanoic acid, (2S)-2,7-bis(phosphonooxy)heptanoic acid, CHLORIDE ION, ... | | Authors: | Reichau, S, Jiao, W, Walker, S.R, Hutton, R.D, Parker, E.J, Baker, E.N. | | Deposit date: | 2010-10-28 | | Release date: | 2011-03-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Potent inhibitors of a shikimate pathway enzyme from Mycobacterium tuberculosis: combining mechanism- and modeling-based design
J.Biol.Chem., 286, 2011
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3FXE
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5EX4
 | | 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis complexed with tryptophan in all three allosteric binding sites | | Descriptor: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, CHLORIDE ION, GLYCEROL, ... | | Authors: | Reichau, S, Jiao, W, Blackmore, N.J, Hutton, R.D, Parker, E.J. | | Deposit date: | 2015-11-23 | | Release date: | 2015-12-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis complexed with tryptophan in all three allosteric binding sites
to be published
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5H4F
 | | Structure of inorganic pyrophosphatase crystallised as a contaminant | | Descriptor: | ZINC ION, inorganic pyrophosphatase | | Authors: | Chaudhary, S, Hatti, K, Srinivasan, N, Murthy, M.R.N, Sekar, K. | | Deposit date: | 2016-10-31 | | Release date: | 2016-11-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure determination of contaminant proteins using the MarathonMR procedure.
J. Struct. Biol., 197, 2017
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5E5G
 | | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase with D-tryptophan bound in the tryptophan and phenylalanine binding sites | | Descriptor: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, D-TRYPTOPHAN, MANGANESE (II) ION, ... | | Authors: | Reichau, S, Jiao, W, Parker, E.J. | | Deposit date: | 2015-10-08 | | Release date: | 2016-06-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids.
Plos One, 11, 2016
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5E4N
 | | 3-Deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis with D-tyrosine bound in the tyrosine and phenylalanine binding sites | | Descriptor: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, CHLORIDE ION, D-TYROSINE, ... | | Authors: | Reichau, S, Jiao, W, Parker, E.J. | | Deposit date: | 2015-10-06 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids.
Plos One, 11, 2016
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5E2L
 | | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis in complex with D-phenylalanine | | Descriptor: | 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase, CHLORIDE ION, D-PHENYLALANINE, ... | | Authors: | Reichau, S, Jiao, W, Parker, E.J. | | Deposit date: | 2015-10-01 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Probing the Sophisticated Synergistic Allosteric Regulation of Aromatic Amino Acid Biosynthesis in Mycobacterium tuberculosis Using -Amino Acids.
Plos One, 11, 2016
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8P0M
 | | Crystal structure of TEAD3 in complex with IAG933 | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Scheufler, C, Villard, F, Chau, S. | | Deposit date: | 2023-05-10 | | Release date: | 2024-04-10 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.961 Å) | | Cite: | Direct and selective pharmacological disruption of the YAP-TEAD interface by IAG933 inhibits Hippo-dependent and RAS-MAPK-altered cancers.
Nat Cancer, 2024
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4UYN
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | AURORA KINASE A, ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | Authors: | Carry, J.C, Clerc, F, Minoux, H, Schio, L, Mauger, J, Nair, A, Parmantier, E, Lemoigne, R, Delorme, C, Nicolas, J.P, Krick, A, Abecassis, P.Y, Crocq-Stuerga, V, Pouzieux, S, Delarbre, L, Maignan, S, Bertrand, T, Bjergarde, K, Ma, N, Lachaud, S, Guizani, H, Lebel, R, Doerflinger, G, Monget, S, Perron, S, Gasse, F, Angouillant-Boniface, O, Filoche-Romme, B, Murer, M, Gontier, S, Prevost, C, Monteiro, M.L, Combeau, C. | | Deposit date: | 2014-09-02 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Sar156497, an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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8I7E
 | | Crystal structure of Glyceraldehyde 3-phosphate dehydrogenase from Salmonella typhi at 2.05A | | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase | | Authors: | Kumar, N, Dilawari, R, Chaubey, G.K, Modanwal, R, Talukdar, S, Dhiman, A, Chaudhary, S, Patidar, A, Kumar, A, Raje, C.I, Raje, M, Kumaran, S. | | Deposit date: | 2023-01-31 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of Glyceraldehyde 3-phosphate dehydrogenase from Salmonella typhi at 2.05A
To Be Published
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4UMC
 | | Structural analysis of substrate-mimicking inhibitors in complex with Neisseria meningitidis 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase - the importance of accommodating the active site water | | Descriptor: | L-PHOSPHOLACTATE, MANGANESE (II) ION, PHOSPHATE ION, ... | | Authors: | Heyes, L.C, Reichau, S, Cross, P.J, Parker, E.J. | | Deposit date: | 2014-05-16 | | Release date: | 2014-10-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structural Analysis of Substrate-Mimicking Inhibitors in Complex with Neisseria Meningitidis 3-Deoxy-D-Arabino-Heptulosonate 7-Phosphate Synthase - the Importance of Accommodating the Active Site Water.
Bioorg.Chem., 57, 2014
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4UMB
 | | Structural analysis of substrate-mimicking inhibitors in complex with Neisseria meningitidis 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase - the importance of accommodating the active site water | | Descriptor: | (2R)-2-(phosphonooxy)propanoic acid, MANGANESE (II) ION, PHOSPHATE ION, ... | | Authors: | Heyes, L.C, Reichau, S, Cross, P.J, Parker, E.J. | | Deposit date: | 2014-05-16 | | Release date: | 2014-10-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural Analysis of Substrate-Mimicking Inhibitors in Complex with Neisseria Meningitidis 3-Deoxy-D-Arabino-Heptulosonate 7-Phosphate Synthase - the Importance of Accommodating the Active Site Water.
Bioorg.Chem., 57, 2014
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4UMA
 | | Structural analysis of substrate-mimicking inhibitors in complex with Neisseria meningitidis 3 deoxy D arabino heptulosonate 7 phosphate synthase the importance of accommodating the active site water | | Descriptor: | (E)-2-METHYL-3-PHOSPHONOACRYLATE, MANGANESE (II) ION, PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE | | Authors: | Heyes, L.C, Reichau, S, Cross, P.J, Parker, E.J. | | Deposit date: | 2014-05-16 | | Release date: | 2014-10-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural Analysis of Substrate-Mimicking Inhibitors in Complex with Neisseria Meningitidis 3-Deoxy-D-Arabino-Heptulosonate 7-Phosphate Synthase - the Importance of Accommodating the Active Site Water.
Bioorg.Chem., 57, 2014
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6Q8P
 | | Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine | | Descriptor: | Dual specificity protein kinase CLK1, POTASSIUM ION, ~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine | | Authors: | Joerger, A.C, Chatterjee, D, Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Josselin, B, Baratte, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Eur J Med Chem, 166, 2019
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6Q8K
 | | CLK1 with bound pyridoquinazoline | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, ~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine | | Authors: | Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Joesselin, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-14 | | Release date: | 2019-02-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Eur J Med Chem, 166, 2019
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7XXN
 | | HapR Quadruple mutant, bound to Qstatin | | Descriptor: | 1-(5-bromanylthiophen-2-yl)sulfonylpyrazole, GLYCEROL, Hemagglutinin/protease regulatory protein | | Authors: | Basu Choudhury, G, Chaudhari, V, Ray Chaudhuri, S, Datta, S. | | Deposit date: | 2022-05-30 | | Release date: | 2023-02-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Diversity in the ligand binding pocket of HapR attributes to its uniqueness towards several inhibitors with respect to other homologues - A structural and molecular perspective.
Int.J.Biol.Macromol., 233, 2023
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7XY0
 | | HapR Double mutant Y76F, F171C | | Descriptor: | Hemagglutinin/protease regulatory protein | | Authors: | Basu Choudhury, G, Chaudhari, V, Ray Chaudhuri, S, Datta, S. | | Deposit date: | 2022-05-31 | | Release date: | 2023-02-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Diversity in the ligand binding pocket of HapR attributes to its uniqueness towards several inhibitors with respect to other homologues - A structural and molecular perspective.
Int.J.Biol.Macromol., 233, 2023
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7Y4J
 | | HapR_Triple mutant Y76F, L97I, F171C | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Hemagglutinin/protease regulatory protein | | Authors: | Basu Choudhury, G, Chaudhari, V, Ray Chaudhuri, S, Datta, S. | | Deposit date: | 2022-06-14 | | Release date: | 2023-02-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Diversity in the ligand binding pocket of HapR attributes to its uniqueness towards several inhibitors with respect to other homologues - A structural and molecular perspective.
Int.J.Biol.Macromol., 233, 2023
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7XXS
 | | HapR mutant I141V | | Descriptor: | Hemagglutinin/protease regulatory protein | | Authors: | Basu Choudhury, G, Chaudhari, V, Ray Chaudhuri, S, Datta, S. | | Deposit date: | 2022-05-30 | | Release date: | 2023-02-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Diversity in the ligand binding pocket of HapR attributes to its uniqueness towards several inhibitors with respect to other homologues - A structural and molecular perspective.
Int.J.Biol.Macromol., 233, 2023
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