6I3U
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2J5I
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![BU of 2j5i by Molmil](/molmil-images/mine/2j5i) | Crystal Structure of Hydroxycinnamoyl-CoA Hydratase-Lyase | Descriptor: | P-HYDROXYCINNAMOYL COA HYDRATASE/LYASE | Authors: | Leonard, P.M, Brzozowski, A.M, Lebedev, A, Marshall, C.M, Smith, D.J, Verma, C.S, Walton, N.J, Grogan, G. | Deposit date: | 2006-09-18 | Release date: | 2006-12-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The 1.8 A Resolution Structure of Hydroxycinnamoyl- Coenzyme a Hydratase-Lyase (Hchl) from Pseudomonas Fluorescens, an Enzyme that Catalyses the Transformation of Feruloyl-Coenzyme a to Vanillin. Acta Crystallogr.,Sect.D, 62, 2006
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1SZO
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![BU of 1szo by Molmil](/molmil-images/mine/1szo) | Crystal Structure Analysis of the 6-Oxo Camphor Hydrolase His122Ala Mutant Bound to Its Natural Product (2S,4S)-alpha-Campholinic Acid | Descriptor: | (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE, 6-oxocamphor hydrolase, CALCIUM ION | Authors: | Leonard, P.M, Grogan, G. | Deposit date: | 2004-04-06 | Release date: | 2004-06-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of 6-oxo camphor hydrolase H122A mutant bound to its natural product, (2S,4S)-alpha-campholinic acid: mutant structure suggests an atypical mode of transition state binding for a crotonase homolog. J.Biol.Chem., 279, 2004
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1I1G
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![BU of 1i1g by Molmil](/molmil-images/mine/1i1g) | CRYSTAL STRUCTURE OF THE LRP-LIKE TRANSCRIPTIONAL REGULATOR FROM THE ARCHAEON PYROCOCCUS FURIOSUS | Descriptor: | TRANSCRIPTIONAL REGULATOR LRPA | Authors: | Leonard, P.M, Smits, S.H.J, Sedelnikova, S.E, Brinkman, A.B, de Vos, W.M, van der Oost, J, Rice, D.W, Rafferty, J.B. | Deposit date: | 2001-02-01 | Release date: | 2002-02-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of the Lrp-like transcriptional regulator from the archaeon Pyrococcus furiosus. EMBO J., 20, 2001
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7QH1
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![BU of 7qh1 by Molmil](/molmil-images/mine/7qh1) | Discovery and development of a novel inhaled antivirulence therapy for the treatment of Pseudomonas aeruginosa infections in patients with chronic respiratory disease | Descriptor: | 2-[2-[[5-[3-[bis(2-hydroxyethyl)-methyl-$l^{4}-azanyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-5,6-bis(fluoranyl)-1,3-dihydroinden-2-yl]ethanoic acid, CALCIUM ION, Keratinase KP2, ... | Authors: | Leonard, P.M, Davies, D, Pallin, T.D. | Deposit date: | 2021-12-10 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Chemical Optimization of Selective Pseudomonas aeruginosa LasB Elastase Inhibitors and Their Impact on LasB-Mediated Activation of IL-1 beta in Cellular and Animal Infection Models. Acs Infect Dis., 9, 2023
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7QPM
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![BU of 7qpm by Molmil](/molmil-images/mine/7qpm) | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-05 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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7QPF
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![BU of 7qpf by Molmil](/molmil-images/mine/7qpf) | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 2-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-3-bromanyl-5,7-dimethyl-imidazo[1,2-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-04 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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7QPV
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![BU of 7qpv by Molmil](/molmil-images/mine/7qpv) | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-05 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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7QPQ
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![BU of 7qpq by Molmil](/molmil-images/mine/7qpq) | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-05 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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7QQ4
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![BU of 7qq4 by Molmil](/molmil-images/mine/7qq4) | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-06 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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2J5S
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![BU of 2j5s by Molmil](/molmil-images/mine/2j5s) | Structural of ABDH, a beta-diketone hydrolase from the Cyanobacterium Anabaena sp. PCC 7120 bound to (S)-3-oxocyclohexyl acetic acid | Descriptor: | (S)-CYCLOHEXANONE-2-ACETATE, BETA-DIKETONE HYDROLASE, NICKEL (II) ION | Authors: | Bennett, J.P, Whittingham, J.L, Brzozowski, A.M, Leonard, P.M, Grogan, G. | Deposit date: | 2006-09-19 | Release date: | 2007-01-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Structural Characterisation of a Beta Diketone Hydrolase from the Cyanobacterium Anabaena Sp. Pcc 7120 in Native and Product Bound Forms, a Coenzyme A-Independent Member of the Crotonase Suprafamily Biochemistry, 46, 2007
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2J5G
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![BU of 2j5g by Molmil](/molmil-images/mine/2j5g) | The Native structure of a beta-Diketone Hydrolase from the Cyanobacterium Anabaena sp. PCC 7120 | Descriptor: | ALR4455 PROTEIN, SULFATE ION | Authors: | Bennett, J.P, Whittingham, J.L, Brzozowski, A.M, Leonard, P.M, Grogan, G. | Deposit date: | 2006-09-18 | Release date: | 2007-01-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structural Characterisation of a Beta Diketone Hydrolase from the Cyanobacterium Anabaena Sp. Pcc 7120 in Native and Product Bound Forms, a Coenzyme A-Independent Member of the Crotonase Suprafamily Biochemistry, 46, 2007
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6YKG
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![BU of 6ykg by Molmil](/molmil-images/mine/6ykg) | |
7Z9P
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![BU of 7z9p by Molmil](/molmil-images/mine/7z9p) | The novel DNA binding mechanism of ridinilazole, a precision Clostridiodes difficile antibiotic | Descriptor: | DNA (5'-D(P*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G*(RID))-3'), Ridinilazole, SODIUM ION, ... | Authors: | Mason, S, Leonard, P.M. | Deposit date: | 2022-03-21 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Novel DNA Binding Mechanism of Ridinilazole, a Precision Clostridiodes difficile Antibiotic. Antimicrob.Agents Chemother., 67, 2023
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8OKU
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![BU of 8oku by Molmil](/molmil-images/mine/8oku) | Salt-Inducible Kinase 3 in complex with an inhibitor | Descriptor: | Serine/threonine-protein kinase SIK3, ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide | Authors: | Flower, T.G, Leonard, P.M, Lamers, M.B.A.C, Mollat, P. | Deposit date: | 2023-03-29 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Optimization of Selectivity and Pharmacokinetic Properties of Salt-Inducible Kinase Inhibitors that Led to the Discovery of Pan-SIK Inhibitor GLPG3312. J.Med.Chem., 67, 2024
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6ZQZ
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![BU of 6zqz by Molmil](/molmil-images/mine/6zqz) | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | Descriptor: | 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Tresadern, G, Leonard, P.M. | Deposit date: | 2020-07-10 | Release date: | 2020-11-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration. J.Med.Chem., 63, 2020
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6ZND
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![BU of 6znd by Molmil](/molmil-images/mine/6znd) | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | Descriptor: | MAGNESIUM ION, ZINC ION, [(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone, ... | Authors: | Tresadern, G, Leonard, P.M. | Deposit date: | 2020-07-06 | Release date: | 2020-07-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration. J.Med.Chem., 63, 2020
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5L8O
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![BU of 5l8o by Molmil](/molmil-images/mine/5l8o) | crystal structure of human FABP6 in complex with cholate | Descriptor: | CHOLIC ACID, DI(HYDROXYETHYL)ETHER, Gastrotropin | Authors: | Hendrick, A, Mueller, I, Leonard, P.M, Davenport, R, Mitchell, P. | Deposit date: | 2016-06-08 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6). J.Med.Chem., 59, 2016
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5L8I
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![BU of 5l8i by Molmil](/molmil-images/mine/5l8i) | crystal structure of human FABP6 apo-protein | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, DI(HYDROXYETHYL)ETHER, Gastrotropin, ... | Authors: | Hendrick, A, Mueller, I, Leonard, P.M, Davenport, R, Mitchell, P. | Deposit date: | 2016-06-08 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6). J.Med.Chem., 59, 2016
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5L8N
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![BU of 5l8n by Molmil](/molmil-images/mine/5l8n) | crystal structure of human FABP6 protein with fragment 1 | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 5,6-dimethyl-1~{H}-benzimidazol-2-amine, DI(HYDROXYETHYL)ETHER, ... | Authors: | Hendrick, A, Mueller, I, Leonard, P.M, Davenport, R, Mitchell, P. | Deposit date: | 2016-06-08 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6). J.Med.Chem., 59, 2016
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5FDL
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![BU of 5fdl by Molmil](/molmil-images/mine/5fdl) | Crystal Structure of K103N/Y181C Mutant HIV-1 Reverse Transcriptase (RT) in Complex with IDX899 | Descriptor: | P51 Reverse transcriptase, P66 Reverse transcriptase, methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate | Authors: | Dousson, C.B, Alexandre, F.-R, Convard, T, Fisher, M, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2015-12-16 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of the Aryl-phospho-indole IDX899, a Highly Potent Anti-HIV Non-nucleoside Reverse Transcriptase Inhibitor. J.Med.Chem., 59, 2016
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7PKK
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![BU of 7pkk by Molmil](/molmil-images/mine/7pkk) | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | Descriptor: | (2R,4R)-1-cyclopropylcarbonyl-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2021-08-25 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published
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7PHN
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![BU of 7phn by Molmil](/molmil-images/mine/7phn) | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | Descriptor: | (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2021-08-17 | Release date: | 2022-09-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published
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7PJG
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![BU of 7pjg by Molmil](/molmil-images/mine/7pjg) | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | Descriptor: | (2R,4R)-N-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-methylpropanoyl)-4-[[(2S,4R)-4-oxidanylpyrrolidin-2-yl]carbonylamino]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2021-08-24 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published
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7PK8
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![BU of 7pk8 by Molmil](/molmil-images/mine/7pk8) | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | Descriptor: | (2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2021-08-25 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published
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