3OX1
 
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | Deposit date: | 2010-09-21 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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5O4L
 | | Crystal structure of P450 CYP121 in complex with compound 6a. | | Descriptor: | 1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-05-29 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
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4BQX
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5O1L
 | | Structure of Latex Clearing Protein LCP in the open state with bound imidazole | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, IMIDAZOLE, ... | | Authors: | Ilcu, L, Roether, W, Birke, J, Brausemann, A, Einsle, O, Jendrossek, D. | | Deposit date: | 2017-05-18 | | Release date: | 2017-08-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structural and Functional Analysis of Latex Clearing Protein (Lcp) Provides Insight into the Enzymatic Cleavage of Rubber.
Sci Rep, 7, 2017
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7C3I
 | | Structure of L-lysine oxidase D212A/D315A | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Kitagawa, M, Matsumoto, Y, Inagaki, K, Imada, K. | | Deposit date: | 2020-05-12 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of strict substrate recognition of l-lysine alpha-oxidase from Trichoderma viride.
Protein Sci., 29, 2020
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2WEB
 | | ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL(2S)-[1-(((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOATE, SODIUM SALT | | Descriptor: | METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE, PENICILLOPEPSIN, SULFATE ION, ... | | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | | Deposit date: | 1998-02-03 | | Release date: | 1998-05-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues
J.Am.Chem.Soc., 120, 1998
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5FZE
 | | Crystal structure of the catalytic domain of human JARID1B in complex with MC3960 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Rotili, D, Mai, A, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Mc3960
To be Published
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5FYV
 | | Crystal structure of the catalytic domain of human JARID1B in complex with oxaloacetate | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Nowak, R, Kopec, J, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2016-03-10 | | Release date: | 2017-03-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Oxaloacetate
To be Published
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4AKO
 | | Mutations in the neighbourhood of CotA-laccase trinuclear site: E498L mutant | | Descriptor: | 1,2-ETHANEDIOL, COPPER (II) ION, OXYGEN MOLECULE, ... | | Authors: | Silva, C.S, Chen, Z, Durao, P, Pereira, M.M, Todorovic, S, Hildebrandt, P, Martins, L.O, Lindley, P.F, Bento, I. | | Deposit date: | 2012-02-28 | | Release date: | 2012-03-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Role of Glu498 in the Dioxygen Reactivity of Cota-Laccase from Bacillus Subtilis.
Dalton Trans, 39, 2010
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6LGT
 | | Complex structure of HPPD with an inhibitor Y16542 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione, 4-hydroxyphenylpyruvate dioxygenase, ... | | Authors: | Lin, H.Y, Yang, W.C, Yang, G.F. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.794 Å) | | Cite: | Discovery of Novel Pyrazole-Quinazoline-2,4-dione Hybrids as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors.
J.Agric.Food Chem., 68, 2020
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1ITX
 | | Catalytic Domain of Chitinase A1 from Bacillus circulans WL-12 | | Descriptor: | GLYCEROL, Glycosyl Hydrolase | | Authors: | Iwahori, F, Matsumoto, T, Watanabe, T, Nonaka, T. | | Deposit date: | 2002-02-13 | | Release date: | 2002-03-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Three-dimensional structure of the catalytic domain of chitinase A1 from Bacillus circulans WL-12 at a very high resolution
PROC.JPN.ACAD.,SER.B, 75, 1999
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5FI8
 | | Crystal structure of plasmodium falciparum dihydroorotate dehydrogenase bounded with DSM422 (Tetrahydro-2-naphthyl and 2-indanyl triazolopyrimidine) | | Descriptor: | 2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Kokkonda, S, Tomchick, D, Phillips, M. | | Deposit date: | 2015-12-22 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Tetrahydro-2-naphthyl and 2-Indanyl Triazolopyrimidines Targeting Plasmodium falciparum Dihydroorotate Dehydrogenase Display Potent and Selective Antimalarial Activity.
J.Med.Chem., 59, 2016
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5FZF
 | | Crystal structure of the catalytic domain of human JARID1B in complex with MC3962 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Rotili, D, Mai, A, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Mc3962
To be Published
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5U1A
 | | Ferritin with Gc MtrE loop 1 inserted at His34 | | Descriptor: | CHLORIDE ION, FE (III) ION, Ferritin,MtrE protein chimera, ... | | Authors: | Wang, S. | | Deposit date: | 2016-11-28 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of ferritin nanoparticle immunogens displaying antigenic loops of Neisseria gonorrhoeae.
FEBS Open Bio, 7, 2017
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4AKP
 | | Mutations in the neighbourhood of CotA-laccase trinuclear site: E498T mutant | | Descriptor: | 1,2-ETHANEDIOL, COPPER (II) ION, OXYGEN MOLECULE, ... | | Authors: | Silva, C.S, Chen, Z, Durao, P, Pereira, M.M, Todorovic, S, Hildebrandt, P, Martins, L.O, Lindley, P.F, Bento, I. | | Deposit date: | 2012-02-28 | | Release date: | 2012-03-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Role of Glu498 in the Dioxygen Reactivity of Cota-Laccase from Bacillus Subtilis.
Dalton Trans, 39, 2010
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5O4K
 | | Crystal structure of P450 CYP121 in complex with compound 6b. | | Descriptor: | 1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-05-29 | | Release date: | 2018-03-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
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3NN1
 | | Structure of chlorite dismutase from Candidatus Nitrospira defluvii in complex with imidazole | | Descriptor: | 1,2-ETHANEDIOL, Chlorite dismutase, IMIDAZOLE, ... | | Authors: | Kostan, J, Sjoeblom, B, Maixner, F, Mlynek, G, Furtmueller, P.G, Obinger, C, Wagner, M, Daims, H, Djinovic-Carugo, K. | | Deposit date: | 2010-06-23 | | Release date: | 2010-07-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and functional characterisation of the chlorite dismutase from the nitrite-oxidizing bacterium "Candidatus Nitrospira defluvii": Identification of a catalytically important amino acid residue
J.Struct.Biol., 172, 2010
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2WEC
 | | ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL(2S)-[1-(((N-(1-NAPHTHALENEACETYL))-L-VALYL)AMINOMETHYL)HYDROXY PHOSPHINYLOXY]-3-PHENYLPROPANOATE, SODIUM SALT | | Descriptor: | METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)AMINOMETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE, PENICILLOPEPSIN, SULFATE ION, ... | | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | | Deposit date: | 1998-02-03 | | Release date: | 1998-05-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues
J.Am.Chem.Soc., 120, 1998
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2UX1
 | | Identification of two zinc-binding sites in the Streptococcus suis Dpr protein | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Havukainen, H, Kauko, A, Pulliainen, A.T, Haataja, S, Meyer-Klaucke, W, Finne, J, Papageorgiou, A.C. | | Deposit date: | 2007-03-26 | | Release date: | 2008-05-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis of the Zinc- and Terbium-Mediated Inhibition of Ferroxidase Activity in Dps Ferritin- Like Proteins.
Protein Sci., 17, 2008
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4K5H
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with (S)-1,2-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-propan-3-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine), ACETATE ION, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2013-04-14 | | Release date: | 2013-09-18 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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3E68
 | | Structure of murine INOS oxygenase domain with inhibitor AR-C130232 | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE, ... | | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stueh, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2008-08-14 | | Release date: | 2008-10-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Nat.Chem.Biol., 4, 2008
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7L0K
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM784 (3-(1-(3-methyl-4-((6-(trifluoromethyl)pyridin-3-yl)methyl)-1H-pyrrole-2-carboxamido)ethyl)-1H-pyrazole-5-carboxamide) | | Descriptor: | 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Phillips, M, Tomchick, D. | | Deposit date: | 2020-12-11 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
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3RNC
 | | Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase T201S/I100A Double Mutant | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, HYDROXIDE ION, ... | | Authors: | Gucinski, G, Song, W.J, Lippard, S.J, Sazinsky, M.H. | | Deposit date: | 2011-04-22 | | Release date: | 2011-08-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Tracking a defined route for O2 migration in a dioxygen-activating diiron enzyme.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3RNF
 | | Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase T201S/V271A Double Mutant | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, PENTAETHYLENE GLYCOL, ... | | Authors: | Gucinski, G, Song, W.J, Lippard, S.J, Sazinsky, M.H. | | Deposit date: | 2011-04-22 | | Release date: | 2011-08-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Tracking a defined route for O2 migration in a dioxygen-activating diiron enzyme.
Proc.Natl.Acad.Sci.USA, 108, 2011
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7B02
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid | | Descriptor: | 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. | | Deposit date: | 2020-11-18 | | Release date: | 2021-05-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments.
Acs Infect Dis., 7, 2021
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