6SZM
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![BU of 6szm by Molmil](/molmil-images/mine/6szm) | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine, AMMONIUM ION, ... | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-10-02 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
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6T6D
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![BU of 6t6d by Molmil](/molmil-images/mine/6t6d) | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 | Descriptor: | 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide, Activin receptor type I, SULFATE ION | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-10-18 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
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6D0Q
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![BU of 6d0q by Molmil](/molmil-images/mine/6d0q) | Structure of a DNA retention-prone PCNA variant | Descriptor: | Proliferating cell nuclear antigen | Authors: | Kelch, B.A, Gaubitz, C. | Deposit date: | 2018-04-10 | Release date: | 2019-05-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.80051017 Å) | Cite: | Effective mismatch repair depends on timely control of PCNA retention on DNA by the Elg1 complex. Nucleic Acids Res., 47, 2019
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6D0R
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![BU of 6d0r by Molmil](/molmil-images/mine/6d0r) | Structure of a DNA retention-prone PCNA variant | Descriptor: | Proliferating cell nuclear antigen | Authors: | Kelch, B.A, Gaubitz, C. | Deposit date: | 2018-04-10 | Release date: | 2019-05-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.85856962 Å) | Cite: | Effective mismatch repair depends on timely control of PCNA retention on DNA by the Elg1 complex. Nucleic Acids Res., 47, 2019
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5ZFG
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![BU of 5zfg by Molmil](/molmil-images/mine/5zfg) | Crystal structure of a diazinon-metabolizing glutathione S-transferase in the silkworm, Bombyx mori | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Glutathione S-transferase | Authors: | Yamamoto, K, Higashiura, A, Nakagawa, A. | Deposit date: | 2018-03-06 | Release date: | 2018-09-12 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Characterisation of a diazinon-metabolising glutathione S-transferase in the silkworm Bombyx mori by X-ray crystallography and genome editing analysis. Sci Rep, 8, 2018
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2RA0
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![BU of 2ra0 by Molmil](/molmil-images/mine/2ra0) | X-ray Structure of FXa in complex with 7-fluoroindazole | Descriptor: | 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide, Coagulation factor X | Authors: | Abad, M.C. | Deposit date: | 2007-09-14 | Release date: | 2008-01-29 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 7-fluoroindazoles as potent and selective inhibitors of factor xa. J.Med.Chem., 51, 2008
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1T4U
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![BU of 1t4u by Molmil](/molmil-images/mine/1t4u) | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | Descriptor: | 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin | Authors: | Spurlino, J. | Deposit date: | 2004-04-30 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14, 2004
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1T4V
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![BU of 1t4v by Molmil](/molmil-images/mine/1t4v) | Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin | Descriptor: | Hirudin IIIA, N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE, Prothrombin | Authors: | Spurlino, J. | Deposit date: | 2004-04-30 | Release date: | 2005-03-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis BIOORG.MED.CHEM.LETT., 14, 2004
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3A7E
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![BU of 3a7e by Molmil](/molmil-images/mine/3a7e) | Crystal structure of human COMT complexed with SAM and 3,5-dinitrocatechol | Descriptor: | 3,5-DINITROCATECHOL, Catechol O-methyltransferase, MAGNESIUM ION, ... | Authors: | Tsuji, E. | Deposit date: | 2009-09-26 | Release date: | 2010-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 1: In silico Fragments Linking and Verification of Spatial Proximity using Inter Ligand NOE Approachs To be Published
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3VNY
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![BU of 3vny by Molmil](/molmil-images/mine/3vny) | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum | Descriptor: | GLYCEROL, PHOSPHATE ION, beta-GLUCURONIDASE | Authors: | Momma, M, Fujimoto, Z, Michikawa, M, Ichinose, H, Yoshida, M, Kotake, Y, Biely, P, Tsumuraya, Y, Kaneko, S. | Deposit date: | 2012-01-18 | Release date: | 2012-02-22 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural and biochemical characterization of glycoside hydrolase family 79 beta-glucuronidase from Acidobacterium capsulatum J.Biol.Chem., 287, 2012
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3VO0
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![BU of 3vo0 by Molmil](/molmil-images/mine/3vo0) | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum covalent-bonded with 2-deoxy-2-fluoro-D-glucuronic acid | Descriptor: | 2,4-DINITROPHENOL, 2-deoxy-2-fluoro-alpha-D-glucopyranuronic acid, 2-deoxy-2-fluoro-beta-D-glucopyranuronic acid, ... | Authors: | Momma, M, Fujimoto, Z, Michikawa, M, Ichinose, H, Jongkees, S, Yoshida, M, Kotake, Y, Biely, P, Tsumuraya, Y, Withers, S, Kaneko, S. | Deposit date: | 2012-01-18 | Release date: | 2012-02-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and biochemical characterization of glycoside hydrolase family 79 beta-glucuronidase from Acidobacterium capsulatum J.Biol.Chem., 287, 2012
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2X24
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![BU of 2x24 by Molmil](/molmil-images/mine/2x24) | bovine ACC2 CT domain in complex with inhibitor | Descriptor: | ACETYL-COA CARBOXYLASE, TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE | Authors: | Oster, L, Folmer, R, Blaho, S, Wiberg, F, Hallberg, K. | Deposit date: | 2010-01-11 | Release date: | 2011-01-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design of Small Molecule Inhibitors of Acetyl-Coa Carboxylase 1 and 2 Showing Reduction of Hepatic Malonyl-Coa Levels in Vivo in Obese Zucker Rats. Bioorg.Med.Chem., 19, 2011
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3VNZ
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![BU of 3vnz by Molmil](/molmil-images/mine/3vnz) | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with D-glucuronic acid | Descriptor: | GLYCEROL, PHOSPHATE ION, beta-D-glucopyranuronic acid, ... | Authors: | Momma, M, Fujimoto, Z, Michikawa, M, Ichinose, H, Yoshida, M, Kotake, Y, Biely, P, Tsumuraya, Y, Kaneko, S. | Deposit date: | 2012-01-18 | Release date: | 2012-02-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and biochemical characterization of glycoside hydrolase family 79 beta-glucuronidase from Acidobacterium capsulatum J.Biol.Chem., 287, 2012
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1C8I
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![BU of 1c8i by Molmil](/molmil-images/mine/1c8i) | BINDING MODE OF HYDROXYLAMINE TO ARTHROMYCES RAMOSUS PEROXIDASE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, HYDROXYAMINE, ... | Authors: | Wariishi, H, Nonaka, D, Johjima, T, Nakamura, N, Naruta, Y, Kubo, K, Fukuyama, K. | Deposit date: | 2000-05-08 | Release date: | 2001-01-17 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Direct binding of hydroxylamine to the heme iron of Arthromyces ramosus peroxidase. Substrate analogue that inhibits compound I formation in a competetive manner. J.Biol.Chem., 275, 2000
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1JF6
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![BU of 1jf6 by Molmil](/molmil-images/mine/1jf6) | Crystal structure of thermoactinomyces vulgaris r-47 alpha-amylase mutant F286Y | Descriptor: | ALPHA AMYLASE II, CALCIUM ION | Authors: | Ohtaki, A, Kondo, S, Shimura, Y, Tonozuka, T, Sakano, Y, Kamitori, S. | Deposit date: | 2001-06-20 | Release date: | 2002-05-22 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Role of Phe286 in the recognition mechanism of cyclomaltooligosaccharides (cyclodextrins) by Thermoactinomyces vulgaris R-47 alpha-amylase 2 (TVAII). X-ray structures of the mutant TVAIIs, F286A and F286Y, and kinetic analyses of the Phe286-replaced mutant TVAIIs CARBOHYDR.RES., 334, 2001
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1JF5
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![BU of 1jf5 by Molmil](/molmil-images/mine/1jf5) | CRYSTAL STRUCTURE OF THERMOACTINOMYCES VULGARIS R-47 ALPHA-AMYLASE 2 MUTANT F286A | Descriptor: | ALPHA AMYLASE II, CALCIUM ION | Authors: | Ohtaki, A, Kondo, S, Shimura, Y, Tonozuka, T, Sakano, Y, Kamitori, S. | Deposit date: | 2001-06-20 | Release date: | 2002-05-22 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Role of Phe286 in the recognition mechanism of cyclomaltooligosaccharides (cyclodextrins) by Thermoactinomyces vulgaris R-47 alpha-amylase 2 (TVAII). X-ray structures of the mutant TVAIIs, F286A and F286Y, and kinetic analyses of the Phe286-replaced mutant TVAIIs CARBOHYDR.RES., 334, 2001
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1JI2
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![BU of 1ji2 by Molmil](/molmil-images/mine/1ji2) | Improved X-ray Structure of Thermoactinomyces vulgaris R-47 alpha-Amylase 2 | Descriptor: | ALPHA-AMYLASE II, CALCIUM ION | Authors: | Kamitori, S, Abe, A, Ohtaki, A, Kaji, A, Tonozuka, T, Sakano, Y. | Deposit date: | 2001-06-28 | Release date: | 2002-06-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures and structural comparison of Thermoactinomyces vulgaris R-47 alpha-amylase 1 (TVAI) at 1.6 A resolution and alpha-amylase 2 (TVAII) at 2.3 A resolution. J.Mol.Biol., 318, 2002
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1CK6
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![BU of 1ck6 by Molmil](/molmil-images/mine/1ck6) | BINDING MODE OF SALICYLHYDROXAMIC ACID TO ARTHROMYCES RAMOSUS PEROXIDASE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, PROTEIN (PEROXIDASE), ... | Authors: | Fukuyama, K, Itakura, H. | Deposit date: | 1999-04-28 | Release date: | 1999-12-29 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Binding of salicylhydroxamic acid and several aromatic donor molecules to Arthromyces ramosus peroxidase, investigated by X-ray crystallography, optical difference spectroscopy, NMR relaxation, molecular dynamics, and kinetics. Biochemistry, 38, 1999
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2FGW
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![BU of 2fgw by Molmil](/molmil-images/mine/2fgw) | |
1ARU
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![BU of 1aru by Molmil](/molmil-images/mine/1aru) | CRYSTAL STRUCTURES OF CYANIDE-AND TRIIODIDE-BOUND FORMS OF ARTHROMYCES RAMOSUS PEROXIDASE AT DIFFERENT PH VALUES. PERTURBATIONS OF ACTIVE SITE RESIDUES AND THEIR IMPLICATION IN ENZYME CATALYSIS | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CYANIDE ION, ... | Authors: | Fukuyama, K, Kunishima, N, Amada, F. | Deposit date: | 1995-04-25 | Release date: | 1996-01-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of cyanide- and triiodide-bound forms of Arthromyces ramosus peroxidase at different pH values. Perturbations of active site residues and their implication in enzyme catalysis. J.Biol.Chem., 270, 1995
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1ARW
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![BU of 1arw by Molmil](/molmil-images/mine/1arw) | CRYSTAL STRUCTURES OF CYANIDE-AND TRIIODIDE-BOUND FORMS OF ARTHROMYCES RAMOSUS PEROXIDASE AT DIFFERENT PH VALUES. PERTURBATIONS OF ACTIVE SITE RESIDUES AND THEIR IMPLICATION IN ENZYME CATALYSIS | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CYANIDE ION, ... | Authors: | Fukuyama, K, Kunishima, N, Amada, F. | Deposit date: | 1995-04-25 | Release date: | 1996-01-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of cyanide- and triiodide-bound forms of Arthromyces ramosus peroxidase at different pH values. Perturbations of active site residues and their implication in enzyme catalysis. J.Biol.Chem., 270, 1995
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1ARV
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![BU of 1arv by Molmil](/molmil-images/mine/1arv) | CRYSTAL STRUCTURES OF CYANIDE-AND TRIIODIDE-BOUND FORMS OF ARTHROMYCES RAMOSUS PEROXIDASE AT DIFFERENT PH VALUES. PERTURBATIONS OF ACTIVE SITE RESIDUES AND THEIR IMPLICATION IN ENZYME CATALYSIS | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CYANIDE ION, ... | Authors: | Fukuyama, K, Kunishima, N, Amada, F. | Deposit date: | 1995-04-25 | Release date: | 1996-01-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of cyanide- and triiodide-bound forms of Arthromyces ramosus peroxidase at different pH values. Perturbations of active site residues and their implication in enzyme catalysis. J.Biol.Chem., 270, 1995
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1ARX
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![BU of 1arx by Molmil](/molmil-images/mine/1arx) | CRYSTAL STRUCTURES OF CYANIDE-AND TRIIODIDE-BOUND FORMS OF ARTHROMYCES RAMOSUS PEROXIDASE AT DIFFERENT PH VALUES. PERTURBATIONS OF ACTIVE SITE RESIDUES AND THEIR IMPLICATION IN ENZYME CATALYSIS | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | Authors: | Fukuyama, K, Kunishima, N, Amada, F. | Deposit date: | 1995-04-25 | Release date: | 1996-01-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of cyanide- and triiodide-bound forms of Arthromyces ramosus peroxidase at different pH values. Perturbations of active site residues and their implication in enzyme catalysis. J.Biol.Chem., 270, 1995
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1ARY
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![BU of 1ary by Molmil](/molmil-images/mine/1ary) | CRYSTAL STRUCTURES OF CYANIDE-AND TRIIODIDE-BOUND FORMS OF ARTHROMYCES RAMOSUS PEROXIDASE AT DIFFERENT PH VALUES. PERTURBATIONS OF ACTIVE SITE RESIDUES AND THEIR IMPLICATION IN ENZYME CATALYSIS | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | Authors: | Fukuyama, K, Kunishima, N, Amada, F. | Deposit date: | 1995-04-25 | Release date: | 1996-01-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of cyanide- and triiodide-bound forms of Arthromyces ramosus peroxidase at different pH values. Perturbations of active site residues and their implication in enzyme catalysis. J.Biol.Chem., 270, 1995
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