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3FU6	Leukotriene A4 hydrolase in complex with fragment (4-thiophen-2-ylphenyl)methanamine Descriptor: 1-(4-thiophen-2-ylphenyl)methanamine, ACETATE ION, IMIDAZOLE, ... Authors: Davies, D.R. Deposit date: 2009-01-14 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
3FUN	Leukotriene A4 hydrolase in complex with {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone Descriptor: ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ... Authors: Davies, D.R. Deposit date: 2009-01-14 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.58 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
4GTS	Engineered RabGGTase in complex with BMS analogue 16 Descriptor: 5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... Authors: Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. Deposit date: 2012-08-29 Release date: 2012-10-24 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.45 Å) Cite: Development of Selective, Potent RabGGTase Inhibitors J.Med.Chem., 55, 2012
3FTS	Leukotriene A4 hydrolase in complex with resveratrol Descriptor: ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ... Authors: Davies, D.R. Deposit date: 2009-01-13 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.33 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
3FU5	Leukotriene A4 hydrolase in complex with (5-thiophen-2-ylthiophen-2-yl)methylamine Descriptor: 1-(2,2'-bithiophen-5-yl)methanamine, ACETATE ION, IMIDAZOLE, ... Authors: Davies, D.R. Deposit date: 2009-01-14 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
3B1U	Crystal structure of human peptidylarginine deiminase 4 in complex with o-F-amidine Descriptor: 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Protein-arginine deiminase type-4, ... Authors: Causey, C.P, Jones, J.E, Slack, J.L, Kamei, D, Jones Jr, L.E, Subramanian, V, Knuckley, B, Ebrahimi, P, Chumanevich, A.A, Luo, Y, Hashimoto, H, Shimizu, T, Sato, M, Hofseth, L.J, Thompson, P.R. Deposit date: 2011-07-13 Release date: 2011-10-26 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.1 Å) Cite: The Development of N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine Amide (o-F-amidine) and N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine Amide (o-Cl-amidine) As Second Generation Protein Arginine Deiminase (PAD) Inhibitors J.Med.Chem., 54, 2011
3FUJ	Leukotriene A4 hydrolase in complex with 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole Descriptor: 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole, ACETATE ION, IMIDAZOLE, ... Authors: Davies, D.R. Deposit date: 2009-01-14 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
3FTV	Leukotriene A4 hydrolase in complex with fragment N-(pyridin-3-ylmethyl)aniline Descriptor: IMIDAZOLE, Leukotriene A-4 hydrolase, N-(pyridin-3-ylmethyl)aniline, ... Authors: Davies, D.R. Deposit date: 2009-01-13 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
3FUM	Leukotriene A4 hydrolase in complex with (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol Descriptor: (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol, ACETATE ION, IMIDAZOLE, ... Authors: Davies, D.R. Deposit date: 2009-01-14 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
3FRG	Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with a Quinoline Inhibitor Descriptor: 4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide, ARSENIC, GLYCEROL, ... Authors: Somers, D.O, Neu, M. Deposit date: 2009-01-08 Release date: 2010-01-12 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Quinolines as a novel structural class of potent and selective PDE4 inhibitors: optimisation for oral administration. Bioorg.Med.Chem.Lett., 19, 2009
3FUL	Leukotriene A4 hydrolase in complex with pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone Descriptor: IMIDAZOLE, Leukotriene A-4 hydrolase, YTTERBIUM (III) ION, ... Authors: Davies, D.R. Deposit date: 2009-01-14 Release date: 2010-01-05 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.39 Å) Cite: Discovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of leukotriene B4 biosynthesis. J.Med.Chem., 53, 2010
3FUE	Leukotriene A4 hydrolase in complex with fragment 5-chloroindole and bestatin Descriptor: 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID, 5-chloro-1H-indole, IMIDAZOLE, ... Authors: Davies, D.R. Deposit date: 2009-01-14 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.38 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
3FTW	Leukotriene A4 hydrolase in complex with fragments N-(pyridin-3-ylmethyl)aniline and acetate Descriptor: ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ... Authors: Davies, D.R. Deposit date: 2009-01-13 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
3FUD	Leukotriene A4 hydrolase in complex with N-methyl-1-(2-thiophen-2-ylphenyl)methanamine Descriptor: ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ... Authors: Davies, D.R. Deposit date: 2009-01-14 Release date: 2009-07-28 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography. J.Med.Chem., 52, 2009
4PCI	Crystal Structure of the first bromodomain of BRD4 in complex with B16 Descriptor: (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 Authors: Dong, J, Caflisch, A. Deposit date: 2014-04-15 Release date: 2014-05-14 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.25 Å) Cite: Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking. Bioorg.Med.Chem.Lett., 24, 2014
2ZI7	C4S dCK variant of dCK in complex with D-dG+UDP Descriptor: 2'-DEOXY-GUANOSINE, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE Authors: Sabini, E, Lavie, A. Deposit date: 2008-02-13 Release date: 2008-07-08 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.97 Å) Cite: Elucidation of different binding modes of purine nucleosides to human deoxycytidine kinase J.Med.Chem., 51, 2008
3ERN	Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with AraCMP Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, CYTOSINE ARABINOSE-5'-PHOSPHATE, GERANYL DIPHOSPHATE, ... Authors: Hunter, W.N, Ramsden, N.L, Kemp, L.A. Deposit date: 2008-10-02 Release date: 2009-08-25 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.1 Å) Cite: A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy J.Med.Chem., 52, 2009
3ESJ	Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with ligand Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one, GERANYL DIPHOSPHATE, ... Authors: Hunter, W.N, Ramsden, N.L. Deposit date: 2008-10-06 Release date: 2009-08-25 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.7 Å) Cite: A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy J.Med.Chem., 52, 2009
3BKI	Crystal Structure of the GluR2 ligand binding core (S1S2J) in complex with FQX at 1.87 Angstroms Descriptor: Glutamate receptor 2, [1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5H,8H)-dione 1-oxide Authors: Cruz, L, Estebanez-Perpina, E, Pfaff, S, Borngraeber, S, Bao, N, Fletterick, R, England, P. Deposit date: 2007-12-06 Release date: 2008-09-16 Last modified: 2019-09-04 Method: X-RAY DIFFRACTION (1.87 Å) Cite: 6-Azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione (ANQX) forms an irreversible bond to the active site of the GluR2 AMPA receptor. J.Med.Chem., 51, 2008
3B1T	Crystal structure of human peptidylarginine deiminase 4 in complex with o-Cl-amidine Descriptor: 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Protein-arginine deiminase type-4, ... Authors: Causey, C.P, Jones, J.E, Slack, J.L, Kamei, D, Jones Jr, L.E, Subramanian, V, Knuckley, B, Ebrahimi, P, Chumanevich, A.A, Luo, Y, Hashimoto, H, Shimizu, T, Sato, M, Hofseth, L.J, Thompson, P.R. Deposit date: 2011-07-13 Release date: 2011-10-26 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.5 Å) Cite: The Development of N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine Amide (o-F-amidine) and N-alpha-(2-Carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine Amide (o-Cl-amidine) As Second Generation Protein Arginine Deiminase (PAD) Inhibitors J.Med.Chem., 54, 2011
3EOR	Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with ligand Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, GERANYL DIPHOSPHATE, SODIUM ION, ... Authors: Hunter, W.N, Ramsden, N.L, Dawson, A. Deposit date: 2008-09-29 Release date: 2009-08-25 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (2.9 Å) Cite: A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy J.Med.Chem., 52, 2009
4G2J	Human pde9 in complex with selective compound Descriptor: 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... Authors: Liu, S. Deposit date: 2012-07-12 Release date: 2013-05-29 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
3FBA	Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with ligand Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, GERANYL DIPHOSPHATE, GLYCEROL, ... Authors: Hunter, W.N, Ramsden, N.L. Deposit date: 2008-11-19 Release date: 2009-08-25 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (3.1 Å) Cite: A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy J.Med.Chem., 52, 2009
3FHE	Leukotriene A4 Hydrolase complexed with inhibitor N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine. Descriptor: ACETATE ION, IMIDAZOLE, Leukotriene A-4 hydrolase, ... Authors: Mamat, B, Davies, D.R. Deposit date: 2008-12-09 Release date: 2010-01-05 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.16 Å) Cite: Discovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of leukotriene B4 biosynthesis. J.Med.Chem., 53, 2010
4FCB	Potent and Selective Phosphodiesterase 10A Inhibitors Descriptor: 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline, MAGNESIUM ION, ZINC ION, ... Authors: Parris, K.D. Deposit date: 2012-05-24 Release date: 2012-09-05 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Novel triazines as potent and selective phosphodiesterase 10A inhibitors. Bioorg.Med.Chem.Lett., 22, 2012

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