1VRS
 
 | | Crystal structure of the disulfide-linked complex between the N-terminal and C-terminal domain of the electron transfer catalyst DsbD | | Descriptor: | Thiol:disulfide interchange protein dsbD | | Authors: | Rozhkova, A, Stirnimann, C.U, Frei, P, Grauschopf, U, Brunisholz, R, Gruetter, M.G, Capitani, G, Glockshuber, R. | | Deposit date: | 2005-06-17 | | Release date: | 2005-07-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural basis and kinetics of inter- and intramolecular disulfide exchange in the redox catalyst DsbD
Embo J., 23, 2004
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9D6M
 | | Nitrile hydratase BR157K mutant | | Descriptor: | Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta | | Authors: | Miller, C.G, Holz, R.C, Liu, D, Kaley, N. | | Deposit date: | 2024-08-15 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Role of second-sphere arginine residues in metal binding and metallocentre assembly in nitrile hydratases.
J Inorg Biochem, 256, 2024
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9D65
 | | Nitrile hydratase BR52A mutant | | Descriptor: | Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta | | Authors: | Miller, C.G, Holz, R.C, Liu, D, Kaley, N. | | Deposit date: | 2024-08-14 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Role of second-sphere arginine residues in metal binding and metallocentre assembly in nitrile hydratases.
J Inorg Biochem, 256, 2024
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9D6K
 | | Nitrile hydratase BR157A mutant | | Descriptor: | Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta, OXYGEN ATOM | | Authors: | Miller, C.G, Holz, R.C, Liu, D, Kaley, N. | | Deposit date: | 2024-08-15 | | Release date: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Role of second-sphere arginine residues in metal binding and metallocentre assembly in nitrile hydratases.
J Inorg Biochem, 256, 2024
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9D6J
 | | Nitrile hydratase BR52K mutant | | Descriptor: | Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta | | Authors: | Miller, C.G, Holz, R.C, Liu, D, Kaley, N. | | Deposit date: | 2024-08-15 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Role of second-sphere arginine residues in metal binding and metallocentre assembly in nitrile hydratases.
J Inorg Biochem, 256, 2024
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4H2K
 | | Crystal structure of the catalytic domain of succinyl-diaminopimelate desuccinylase from Haemophilus influenzae | | Descriptor: | Succinyl-diaminopimelate desuccinylase, ZINC ION | | Authors: | Nocek, B, Jedrzejczak, R, Makowska-Grzyska, M, Starus, A, Holz, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2012-09-12 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | The dimerization domain in DapE enzymes is required for catalysis.
Plos One, 9, 2014
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4ZGJ
 | | Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | | Deposit date: | 2015-04-23 | | Release date: | 2015-07-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
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4ZGD
 | | Mutant R157A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | | Deposit date: | 2015-04-22 | | Release date: | 2015-07-01 | | Last modified: | 2015-07-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
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4ZGE
 | | Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | | Deposit date: | 2015-04-22 | | Release date: | 2015-07-01 | | Last modified: | 2015-07-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
J.Biol.Inorg.Chem., 20, 2015
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1FT7
 | | AAP COMPLEXED WITH L-LEUCINEPHOSPHONIC ACID | | Descriptor: | BACTERIAL LEUCYL AMINOPEPTIDASE, LEUCINE PHOSPHONIC ACID, POTASSIUM ION, ... | | Authors: | Stamper, C, Bennett, B, Holz, R, Petsko, G, Ringe, D. | | Deposit date: | 2000-09-11 | | Release date: | 2000-10-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibition of the aminopeptidase from Aeromonas proteolytica by L-leucinephosphonic acid. Spectroscopic and crystallographic characterization of the transition state of peptide hydrolysis.
Biochemistry, 40, 2001
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4O23
 | | Crystal structure of mono-zinc form of succinyl diaminopimelate desuccinylase from Neisseria meningitidis MC58 | | Descriptor: | SULFATE ION, Succinyl-diaminopimelate desuccinylase, ZINC ION | | Authors: | Nocek, B, Holz, R, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-12-16 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Inhibition of the dapE-Encoded N-Succinyl-L,L-diaminopimelic Acid Desuccinylase from Neisseria meningitidis by L-Captopril.
Biochemistry, 54, 2015
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4PPZ
 | | Crystal structure of zinc-bound succinyl-diaminopimelate desuccinylase from Neisseria meningitidis MC58 | | Descriptor: | PHOSPHATE ION, Succinyl-diaminopimelate desuccinylase, ZINC ION | | Authors: | Nocek, B, Holz, R, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-02-27 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibition of the dapE-Encoded N-Succinyl-L,L-diaminopimelic Acid Desuccinylase from Neisseria meningitidis by L-Captopril.
Biochemistry, 54, 2015
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4PQA
 | | Crystal Structure of succinyl-diaminopimelate desuccinylase from Neisseria meningitidis MC58 in complex with the Inhibitor Captopril | | Descriptor: | L-CAPTOPRIL, SULFATE ION, Succinyl-diaminopimelate desuccinylase, ... | | Authors: | Nocek, B, Starus, A, Holz, R, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-03-01 | | Release date: | 2014-04-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Inhibition of the dapE-Encoded N-Succinyl-L,L-diaminopimelic Acid Desuccinylase from Neisseria meningitidis by L-Captopril.
Biochemistry, 54, 2015
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4OB1
 | | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Co-crystallization | | Descriptor: | 1-BUTANE BORONIC ACID, COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, ... | | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | | Deposit date: | 2014-01-06 | | Release date: | 2014-11-26 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
J.Am.Chem.Soc., 136, 2014
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4OB2
 | | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Crystal Soaking | | Descriptor: | 1-BUTANE BORONIC ACID, COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, ... | | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | | Deposit date: | 2014-01-06 | | Release date: | 2014-11-26 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
J.Am.Chem.Soc., 136, 2014
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4OB0
 | | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Phenyl Boronic Acid | | Descriptor: | COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta, ... | | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | | Deposit date: | 2014-01-06 | | Release date: | 2014-11-26 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
J.Am.Chem.Soc., 136, 2014
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4OB3
 | | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila : A Reference Structure to Boronic Acid Inhibition of Nitrile Hydratase | | Descriptor: | COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta, ... | | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | | Deposit date: | 2014-01-06 | | Release date: | 2014-11-26 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
J.Am.Chem.Soc., 136, 2014
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3M42
 | | Crystal structure of MAPKAP kinase 2 (MK2) complexed with a tetracyclic ATP site inhibitor | | Descriptor: | 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | | Authors: | Scheufler, C, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Kroemer, M. | | Deposit date: | 2010-03-10 | | Release date: | 2011-03-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Novel pyrrolo[2,3-f]isoquinoline based MAPKAP-K2 (MK2) inhibitors with potent in vitro and in vivo activity
To be Published
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3M2W
 | | Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor | | Descriptor: | 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2 | | Authors: | Kroemer, M, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Scheufler, C. | | Deposit date: | 2010-03-08 | | Release date: | 2010-07-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II.
Bioorg.Med.Chem.Lett., 20, 2010
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4RX8
 | | SYK Catalytic Domain Complexed with a Potent Triazine Inhibitor2 | | Descriptor: | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide, GLYCEROL, Tyrosine-protein kinase SYK | | Authors: | Lee, C.C. | | Deposit date: | 2014-12-09 | | Release date: | 2015-03-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery and profiling of a selective and efficacious syk inhibitor.
J.Med.Chem., 58, 2015
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4RX7
 | | SYK Catalytic Domain Complexed with a Potent Triazine Inhibitor | | Descriptor: | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Lee, C.C. | | Deposit date: | 2014-12-09 | | Release date: | 2015-03-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and profiling of a selective and efficacious syk inhibitor.
J.Med.Chem., 58, 2015
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4RX9
 | | SYK Catalytic Domain Complexed with a Potent Pyrimidine Inhibitor | | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide, GLYCEROL, Tyrosine-protein kinase SYK | | Authors: | Lee, C.C. | | Deposit date: | 2014-12-09 | | Release date: | 2015-03-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery and profiling of a selective and efficacious syk inhibitor.
J.Med.Chem., 58, 2015
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4JPS
 | | Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2013-03-19 | | Release date: | 2014-04-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation.
Bioorg.Med.Chem.Lett., 23, 2013
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