2R9W
 
 | | AmpC beta-lactamase with bound Phthalamide inhibitor | | Descriptor: | 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Babaoglu, K, Shoichet, B.K. | | Deposit date: | 2007-09-13 | | Release date: | 2008-04-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
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1SQN
 | | Progesterone Receptor Ligand Binding Domain with bound Norethindrone | | Descriptor: | (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one, progesterone receptor | | Authors: | Williams, S.P, Madauss, K.P, Deng, J.-S, Austin, R.J.H, Lambert, M.H, McLay, I, Pritchard, J, Short, S.A, Stewart, E.L, Uings, I.J. | | Deposit date: | 2004-03-19 | | Release date: | 2004-07-27 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes
J.Med.Chem., 47, 2004
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8SV9
 | | Crystal structure of ULK1 kinase domain with inhibitor MR-2088 | | Descriptor: | (4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Schonbrunn, E, Sun, L. | | Deposit date: | 2023-05-15 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of potent and selective ULK1/2 inhibitors based on 7-azaindole scaffold with favorable in vivo properties.
Eur.J.Med.Chem., 266, 2024
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4H97
 | | Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine (UCP111D4M) | | Descriptor: | 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate Reductase, GLYCEROL, ... | | Authors: | Paulsen, J.L, Anderson, A.C. | | Deposit date: | 2012-09-24 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Bioorg.Med.Chem.Lett., 23, 2013
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2WGU
 | | Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-Methyl 5-N- methoxycarbonyl -3,5-dideoxy- D-glycero-a-D-galacto-2-nonulopyranosylonic acid | | Descriptor: | 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, FIBER PROTEIN, ZINC ION | | Authors: | Johansson, S, Nilsson, E, Qian, W, Guilligay, D, Crepin, T, Cusack, S, Arnberg, N, Elofsson, M. | | Deposit date: | 2009-04-27 | | Release date: | 2009-11-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Evaluation of N-Acyl Modified Sialic Acids as Inhibitors of Adenoviruses Causing Epidemic Keratoconjunctivitis.
J.Med.Chem., 52, 2009
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3II5
 | | The Complex of wild-type B-RAF with Pyrazolo pyrimidine inhibitor | | Descriptor: | B-Raf proto-oncogene serine/threonine-protein kinase, N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide, PHOSPHATE ION | | Authors: | Xu, W, Breger, D, Torres, N, Dutia, M, Powell, D, Ciszewski, G. | | Deposit date: | 2009-07-31 | | Release date: | 2009-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Non-hinge-binding pyrazolo[1,5-a]pyrimidines as potent B-Raf kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3RO9
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5B5T
 | | Crystal Structure of Escherichia coli Gamma-Glutamyltranspeptidase in Complex with peptidyl phosphonate inhibitor 1b | | Descriptor: | (2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid, CALCIUM ION, Gamma-glutamyltranspeptidase large chain, ... | | Authors: | Wada, K, Fukuyama, K. | | Deposit date: | 2016-05-18 | | Release date: | 2016-09-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Phosphonate-based irreversible inhibitors of human gamma-glutamyl transpeptidase (GGT). GGsTop is a non-toxic and highly selective inhibitor with critical electrostatic interaction with an active-site residue Lys562 for enhanced inhibitory activity
Bioorg.Med.Chem., 24, 2016
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3WFF
 | | Mineralocorticoid receptor ligand-binding domain with compound 2b | | Descriptor: | 6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one, Mineralocorticoid receptor, PHOSPHATE ION | | Authors: | Sogabe, S, Habuka, N. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Design, synthesis, and structure-activity relationships of dihydrofuran-2-one and dihydropyrrol-2-one derivatives as novel benzoxazin-3-one-based mineralocorticoid receptor antagonists.
Bioorg.Med.Chem., 21, 2013
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7UAN
 | | Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-03-13 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6969 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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3WFG
 | | Mineralocorticoid receptor ligand-binding domain with compuond 2e | | Descriptor: | 1,2-ETHANEDIOL, 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one, Mineralocorticoid receptor | | Authors: | Sogabe, S, Habuka, N. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design, synthesis, and structure-activity relationships of dihydrofuran-2-one and dihydropyrrol-2-one derivatives as novel benzoxazin-3-one-based mineralocorticoid receptor antagonists.
Bioorg.Med.Chem., 21, 2013
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4INR
 | | Yeast 20S proteasome in complex with the vinyl sulfone LU102 | | Descriptor: | N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form, Proteasome component C1, ... | | Authors: | Geurink, P.P, van der Linden, W.A, Mirabella, A.C, Gallastegui, N, de Bruin, G, Blom, A.E.M, Voges, M.J, Mock, E.D, Florea, B.I, van der Marel, G.A, Driessen, C, van der Stelt, M, Groll, M, Overkleeft, H.S, Kisselev, A.F. | | Deposit date: | 2013-01-06 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites.
J.Med.Chem., 56, 2013
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4INT
 | | Yeast 20S proteasome in complex with the vinyl sulfone LU122 | | Descriptor: | HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form, Proteasome component C1, ... | | Authors: | Geurink, P.P, van der Linden, W.A, Mirabella, A.C, Gallastegui, N, de Bruin, G, Blom, A.E.M, Voges, M.J, Mock, E.D, Florea, B.I, van der Marel, G.A, Driessen, C, van der Stelt, M, Groll, M, Overkleeft, H.S, Kisselev, A.F. | | Deposit date: | 2013-01-06 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites.
J.Med.Chem., 56, 2013
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4INU
 | | Yeast 20S proteasome in complex with the vinyl sulfone LU112 | | Descriptor: | N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form, Proteasome component C1, ... | | Authors: | Geurink, P.P, van der Linden, W.A, Mirabella, A.C, Gallastegui, N, de Bruin, G, Blom, A.E.M, Voges, M.J, Mock, E.D, Florea, B.I, van der Marel, G.A, Driessen, C, van der Stelt, M, Groll, M, Overkleeft, H.S, Kisselev, A.F. | | Deposit date: | 2013-01-06 | | Release date: | 2013-01-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites.
J.Med.Chem., 56, 2013
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3KC3
 | | MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine | | Descriptor: | MAP kinase-activated protein kinase 2, N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine | | Authors: | Argiriadi, M.A, Talanian, R.V, Borhani, D.W. | | Deposit date: | 2009-10-20 | | Release date: | 2010-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | 2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode.
Bioorg.Med.Chem.Lett., 20, 2010
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2WGT
 | | Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-Methyl 5-N-propaonyl-3,5-dideoxy-D- glycero-a-D-galacto-2-nonulopyranosylonic acid | | Descriptor: | 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, FIBER PROTEIN, ZINC ION | | Authors: | Johansson, S, Nilsson, E, Qian, W, Guilligay, D, Crepin, T, Cusack, S, Arnberg, N, Elofsson, M. | | Deposit date: | 2009-04-27 | | Release date: | 2009-11-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Evaluation of N-Acyl Modified Sialic Acids as Inhibitors of Adenoviruses Causing Epidemic Keratoconjunctivitis.
J.Med.Chem., 52, 2009
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3ZJ7
 | | Crystal structure of strictosidine glucosidase in complex with inhibitor-1 | | Descriptor: | (1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol, STRICTOSIDINE-O-BETA-D-GLUCOSIDASE | | Authors: | Xia, L, Lin, H, Panjikar, S, Ruppert, M, Castiglia, A, Rajendran, C, Wang, M, Schuebel, H, Warzecha, H, Jaeger, V, Stoeckigt, J. | | Deposit date: | 2013-01-17 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ligand Structures of Synthetic Deoxa-Pyranosylamines with Raucaffricine and Strictosidine Glucosidases Provide Structural Insights Into Their Binding and Inhibitory Behaviours.
J.Enzyme.Inhib.Med.Chem., 30, 2015
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3SL5
 | | Crystal structure of the catalytic domain of PDE4D2 complexed with compound 10d | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Feil, S.F. | | Deposit date: | 2011-06-24 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2.
Bioorg.Med.Chem.Lett., 21, 2011
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3ZJ8
 | | Crystal structure of strictosidine glucosidase in complex with inhibitor-2 | | Descriptor: | (1R,2S,3S,4R,5R)-4-[(4-bromophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol, STRICTOSIDINE-O-BETA-D-GLUCOSIDASE | | Authors: | Xia, L, Lin, H, Panjikar, S, Ruppert, M, Castiglia, A, Rajendran, C, Wang, M, Schuebel, H, Warzecha, H, Jaeger, V, Stoeckigt, J. | | Deposit date: | 2013-01-17 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Ligand Structures of Synthetic Deoxa-Pyranosylamines with Raucaffricine and Strictosidine Glucosidases Provide Structural Insights Into Their Binding and Inhibitory Behaviours.
J.Enzyme.Inhib.Med.Chem., 30, 2015
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7TSF
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.776 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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7TSA
 | | Structure of rat neuronal nitric oxide synthase R349A/H692F mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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7TSE
 | | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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7TSC
 | | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7959 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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7TSD
 | | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.769 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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7TS9
 | | Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with 6-(3-(dimethylamino)propyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8526 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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