4Y0Z
 
 | | Trypsin in complex with with BPTI mutant AMINOBUTYRIC ACID | | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | Authors: | Loll, B, Ye, S, Berger, A.A, Muelow, U, Alings, C, Wahl, M.C, Koksch, B. | | Deposit date: | 2015-02-06 | | Release date: | 2015-06-24 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Fluorine teams up with water to restore inhibitor activity to mutant BPTI.
Chem Sci, 6, 2015
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2ZJ1
 | | Crystal structure of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with NAD and 3'-keto-aristeromycin | | Descriptor: | (2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentanone, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Reddy, M.C.M, Gokulan, K, Shetty, N.D, Owen, J.L, Ioerger, T.R, Sacchettini, J.C. | | Deposit date: | 2008-02-29 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal structures of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with substrate and inhibitors.
Protein Sci., 17, 2008
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5EZH
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 21 at 1.7A resolution | | Descriptor: | HTH-type transcriptional regulator EthR, SULFATE ION, ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-26 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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1F7S
 | | CRYSTAL STRUCTURE OF ADF1 FROM ARABIDOPSIS THALIANA | | Descriptor: | ACTIN DEPOLYMERIZING FACTOR (ADF), LAURYL DIMETHYLAMINE-N-OXIDE | | Authors: | Bowman, G.D, Nodelman, I.M, Lindberg, U, Chua, N.H, Schutt, C.E. | | Deposit date: | 2000-06-27 | | Release date: | 2000-11-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A comparative structural analysis of the ADF/cofilin family.
Proteins, 41, 2000
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2ZJ0
 | | Crystal structure of Mycobacterium tuberculosis S-Adenosyl-L-homocysteine hydrolase in ternary complex with NAD and 2-fluoroadenosine | | Descriptor: | 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Reddy, M.C.M, Gokulan, K, Shetty, N.D, Owen, J.L, Ioerger, T.R, Sacchettini, J.C. | | Deposit date: | 2008-02-29 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Crystal structures of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with substrate and inhibitors.
Protein Sci., 17, 2008
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7NTH
 | | Structure of TAK1 in complex with compound 54 | | Descriptor: | 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | | Deposit date: | 2021-03-09 | | Release date: | 2021-04-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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1F7Z
 | | RAT TRYPSINOGEN K15A COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR | | Descriptor: | CALCIUM ION, PANCREATIC TRYPSIN INHIBITOR, SULFATE ION, ... | | Authors: | Pasternak, A, White, A, Jeffery, C.J, Medina, N, Cahoon, M, Ringe, D, Hedstrom, L. | | Deposit date: | 2000-06-28 | | Release date: | 2001-07-04 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity.
Protein Sci., 10, 2001
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7NTI
 | | Structure of TAK1 in complex with compound 22 | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, ... | | Authors: | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | | Deposit date: | 2021-03-09 | | Release date: | 2021-04-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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1F7Y
 | | THE CRYSTAL STRUCTURE OF TWO UUCG LOOPS HIGHLIGHTS THE ROLE PLAYED BY 2'-HYDROXYL GROUPS IN ITS UNUSUAL STABILITY | | Descriptor: | 16S RIBOSOMAL RNA FRAGMENT, 30S RIBOSOMAL PROTEIN S15, MAGNESIUM ION, ... | | Authors: | Ennifar, E, Nikouline, A, Serganov, A, Tishchenko, S, Nevskaya, N, Garber, M, Ehresmann, B, Ehresmann, C, Nikonov, S, Dumas, P. | | Deposit date: | 2000-06-28 | | Release date: | 2000-11-22 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The crystal structure of UUCG tetraloop.
J.Mol.Biol., 304, 2000
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5EWP
 | | ARO (armadillo repeats only protein) from Plasmodium falciparum | | Descriptor: | ARO (armadillo repeats only protein) | | Authors: | Brown, C, Zhang, K, Emery, J, Prusty, D, Wetzel, J, Heincke, D, Gilberger, T, Junop, M. | | Deposit date: | 2015-11-20 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | ARO (armadillo repeats only protein) from Plasmodium falciparum
To Be Published
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5F0F
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 15 at 1.76A resolution | | Descriptor: | 4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile, HTH-type transcriptional regulator EthR, SULFATE ION | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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5F27
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 2 at 1.68A resolution | | Descriptor: | HTH-type transcriptional regulator EthR, ~{N}-methyl-1-(4-piperidin-1-ylphenyl)methanamine | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-12-01 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.684 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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5JJK
 | | Rho transcription termination factor bound to rA7 and 6 ADP-BeF3 molecules | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ... | | Authors: | Thomsen, N.D, Lawson, M.R, Witkowsky, L.B, Qu, S, Berger, J.M. | | Deposit date: | 2016-04-24 | | Release date: | 2016-11-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Molecular mechanisms of substrate-controlled ring dynamics and substepping in a nucleic acid-dependent hexameric motor.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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2ZIZ
 | | Crystal structure of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with NAD and 3-deazaadenosine | | Descriptor: | 3-DEAZA-ADENOSINE, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Reddy, M.C.M, Gokulan, K, Shetty, N.D, Owen, J.L, Ioerger, T.R, Sacchettini, J.C. | | Deposit date: | 2008-02-29 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with substrate and inhibitors.
Protein Sci., 17, 2008
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5J0F
 | | Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form, circular permutant P4/5 | | Descriptor: | GLYCEROL, Superoxide dismutase [Cu-Zn],OXIDOREDUCTASE,Superoxide dismutase [Cu-Zn] | | Authors: | Wang, H, Lang, L, Logan, D, Danielsson, J, Oliveberg, M. | | Deposit date: | 2016-03-28 | | Release date: | 2017-02-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Tricking a Protein To Swap Strands.
J. Am. Chem. Soc., 138, 2016
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5F04
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 3 at 1.84A resolution | | Descriptor: | 1,2-ETHANEDIOL, 3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one, GLYCEROL, ... | | Authors: | Surade, S, Blaszczyk, M, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Org.Biomol.Chem., 14, 2016
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4XUL
 | | Crystal structure of M. chilensis Mg662 protein complexed with GTP | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, SODIUM ION, ... | | Authors: | Lartigue, A, Priet, S, Claverie, J.M, Abergel, C. | | Deposit date: | 2015-01-26 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystal structure of M. chilensis Mg662 protein complexed with GTP
To Be Published
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1FNN
 | | CRYSTAL STRUCTURE OF CDC6P FROM PYROBACULUM AEROPHILUM | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CELL DIVISION CONTROL PROTEIN 6, MAGNESIUM ION | | Authors: | Liu, J, Smith, C.L, DeRyckere, D, DeAngelis, K, Martin, G.S, Berger, J.M. | | Deposit date: | 2000-08-22 | | Release date: | 2000-10-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and function of Cdc6/Cdc18: implications for origin recognition and checkpoint control.
Mol.Cell, 6, 2000
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5F7K
 | | Blood group antigen binding adhesin BabA of Helicobacter pylori strain 17875 in complex with Nanobody Nb-ER19 | | Descriptor: | 1,2-ETHANEDIOL, Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER19, ... | | Authors: | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | | Deposit date: | 2015-12-08 | | Release date: | 2016-01-20 | | Last modified: | 2016-12-28 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori.
Cell Host Microbe, 19, 2016
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5F7Y
 | | Blood group antigen binding adhesin BabA of Helicobacter pylori strain 17875 in complex with blood group A type-1 hexasaccharide | | Descriptor: | Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER19, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | | Deposit date: | 2015-12-08 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori.
Cell Host Microbe, 19, 2016
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1JDE
 | | K22A mutant of pyruvate, phosphate dikinase | | Descriptor: | PYRUVATE, PHOSPHATE DIKINASE, SULFATE ION | | Authors: | Ye, D, Wei, M, McGuire, M, Huang, K, Kapadia, G, Herzberg, O, Martin, B.M, Dunaway-Mariano, D. | | Deposit date: | 2001-06-13 | | Release date: | 2001-11-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Investigation of the catalytic site within the ATP-grasp domain of Clostridium symbiosum pyruvate phosphate dikinase.
J.Biol.Chem., 276, 2001
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4XQT
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5FO1
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5JML
 | | X-ray structure of the complex between bovine pancreatic ribonuclease and penthachlorocarbonyliridate(III) (2 months of soaking) | | Descriptor: | CARBON MONOXIDE, CHLORIDE ION, IRIDIUM ION, ... | | Authors: | Caterino, M, Petruk, A.A, Vergara, A, Ferraro, G, Merlino, A. | | Deposit date: | 2016-04-29 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Mapping the protein-binding sites for iridium(iii)-based CO-releasing molecules.
Dalton Trans, 45, 2016
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2BOD
 | | Catalytic domain of endo-1,4-glucanase Cel6A from Thermobifida fusca in complex with methyl cellobiosyl-4-thio-beta-cellobioside | | Descriptor: | ENDOGLUCANASE E-2, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-4-thio-beta-D-glucopyranose-(1-4)-methyl beta-D-glucopyranoside | | Authors: | Larsson, A.M, Bergfors, T, Dultz, E, Irwin, D.C, Roos, A, Driguez, H, Wilson, D.B, Jones, T.A. | | Deposit date: | 2005-04-10 | | Release date: | 2005-10-05 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structure of Thermobifida Fusca Endoglucanase Cel6A in Complex with Substrate and Inhibitor: The Role of Tyrosine Y73 in Substrate Ring Distortion.
Biochemistry, 44, 2005
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