3Q9T
 
 | | Crystal structure analysis of formate oxidase | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | Authors: | Doubayashi, D, Ootake, T, Maeda, Y, Oki, M, Tokunaga, Y, Sakurai, A, Nagaosa, Y, Mikami, B, Uchida, H. | | Deposit date: | 2011-01-09 | | Release date: | 2011-09-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Formate oxidase, an enzyme of the glucose-methanol-choline oxidoreductase family, has a His-Arg pair and 8-formyl-FAD at the catalytic site.
Biosci.Biotechnol.Biochem., 75, 2011
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4RDY
 | | Crystal structure of VmoLac bound to 3-oxo-C10 AHL | | Descriptor: | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide, COBALT (II) ION, GLYCEROL, ... | | Authors: | Hiblot, J, Bzdrenga, J, Champion, C, Gotthard, G, Gonzalez, D, Chabriere, E, Elias, M. | | Deposit date: | 2014-09-20 | | Release date: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of VmoLac, a tentative quorum quenching lactonase from the extremophilic crenarchaeon Vulcanisaeta moutnovskia.
Sci Rep, 5, 2015
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3QP8
 | | Crystal structure of CviR (Chromobacterium violaceum 12472) ligand-binding domain bound to C10-HSL | | Descriptor: | CviR transcriptional regulator, N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide | | Authors: | Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F. | | Deposit date: | 2011-02-11 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A strategy for antagonizing quorum sensing.
Mol.Cell, 42, 2011
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4D33
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with (N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3- fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, BETA-MERCAPTOETHANOL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.087 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4CUU
 | | Crystal structure of human BAZ2B in complex with fragment-6 N09645 | | Descriptor: | (2R)-1,2,3,4-tetrahydroquinoline-2,7-diol, 1,2-ETHANEDIOL, BROMODOMAIN ADJACENT TO ZINC FINGER DOMAIN PROTEIN 2B | | Authors: | Bradley, A.R, Liu, Y, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, von Delft, F. | | Deposit date: | 2014-03-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Crystal Structure of Human Baz2B in Complex with Fragment-6 N09645
To be Published
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4D3B
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3- fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4D2Z
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with (1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-YL)pyrimidin-4-YL]ethyl}cyclopropanamine | | Descriptor: | (1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.886 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4CX6
 | | Structure of rat neuronal nitric oxide synthase H341L mutant heme domain in complex with 6-((((3S, 5R)-5-(((6-AMINO-4-METHYLPYRIDIN-2- YL)METHOXY)METHYL)PYRROLIDIN-3-YL)OXY)METHYL)-4-METHYLPYRIDIN-2-AMINE | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-04-03 | | Release date: | 2014-08-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Biochemistry, 53, 2014
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4CWZ
 | | Structure of bovine endothelial nitric oxide synthase Y477A mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(4- METHYLPYRIDIN-2-YL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE | | Descriptor: | 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-04-03 | | Release date: | 2014-08-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Biochemistry, 53, 2014
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4CRB
 | | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | | Deposit date: | 2014-02-26 | | Release date: | 2015-02-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Plos One, 10, 2015
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5AW9
 | | Kinetics by X-ray crystallography: native E2.MgF42-.2K+ crystal for Rb+ bound crystals | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | | Deposit date: | 2015-07-01 | | Release date: | 2015-09-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
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3QBH
 | | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | | Descriptor: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M. | | Deposit date: | 2011-01-13 | | Release date: | 2011-03-23 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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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
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5H71
 | | Structure of alginate-binding protein AlgQ2 in complex with an alginate trisaccharide | | Descriptor: | 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid, AlgQ2, CALCIUM ION, ... | | Authors: | Uenishi, K, Kaneko, A, Maruyama, Y, Mikami, B, Murata, K, Hashimoto, W. | | Deposit date: | 2016-11-15 | | Release date: | 2017-08-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | A solute-binding protein in the closed conformation induces ATP hydrolysis in a bacterial ATP-binding cassette transporter involved in the import of alginate
J. Biol. Chem., 292, 2017
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4RN6
 | | Structure of prethrombin-2 mutant s195a bound to the active site inhibitor argatroban | | Descriptor: | (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid, Thrombin heavy chain | | Authors: | Pozzi, N, Chen, Z, Zapata, F, Niu, W, Barranco-Medina, S, Pelc, L.A, Di Cera, E. | | Deposit date: | 2014-10-23 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Autoactivation of thrombin precursors.
J.Biol.Chem., 288, 2013
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3NLM
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3QP5
 | | Crystal structure of CviR bound to antagonist chlorolactone (CL) | | Descriptor: | 4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide, CviR transcriptional regulator | | Authors: | Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F. | | Deposit date: | 2011-02-11 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.249 Å) | | Cite: | A strategy for antagonizing quorum sensing.
Mol.Cell, 42, 2011
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3NLQ
 | | Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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4F6T
 | | The crystal structure of the molybdenum storage protein (MoSto) from Azotobacter vinelandii loaded with various polyoxometalates | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, MO(6)-O(26) Cluster, ... | | Authors: | Kowalewski, B, Poppe, J, Schneider, K, Demmer, U, Warkentin, E, Ermler, U. | | Deposit date: | 2012-05-15 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nature's Polyoxometalate Chemistry: X-ray Structure of the Mo Storage Protein Loaded with Discrete Polynuclear Mo-O Clusters.
J.Am.Chem.Soc., 134, 2012
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4PNI
 | | Bovine G protein-coupled receptor kinase 1 in complex with GSK2163632A | | Descriptor: | 3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide, CHLORIDE ION, Rhodopsin kinase | | Authors: | Homan, K.T, Tesmer, J.J.G. | | Deposit date: | 2014-05-23 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification and structure-function analysis of subfamily selective g protein-coupled receptor kinase inhibitors.
Acs Chem.Biol., 10, 2015
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4PNK
 | | G protein-coupled receptor kinase 2 in complex with GSK180736A | | Descriptor: | (4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Homan, K.T, Larimore, K.M, Elkins, J, Knapp, S, Tesmer, J.J.G. | | Deposit date: | 2014-05-23 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Identification and structure-function analysis of subfamily selective g protein-coupled receptor kinase inhibitors.
Acs Chem.Biol., 10, 2015
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4PNZ
 | | Human dipeptidyl peptidase IV/CD26 in complex with the long-acting inhibitor Omarigliptin (MK-3102) | | Descriptor: | (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Yan, Y. | | Deposit date: | 2014-02-22 | | Release date: | 2014-04-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Omarigliptin (MK-3102): A Novel Long-Acting DPP-4 Inhibitor for Once-Weekly Treatment of Type 2 Diabetes.
J.Med.Chem., 57, 2014
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4F2A
 | | Crystal structure of cholestryl esters transfer protein in complex with inhibitors | | Descriptor: | (2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoropropan-2-ol, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHLORIDE ION, ... | | Authors: | Liu, S, Qiu, X. | | Deposit date: | 2012-05-07 | | Release date: | 2012-09-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Crystal structures of cholesteryl ester transfer protein in complex with inhibitors.
J.Biol.Chem., 287, 2012
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5GUP
 | | Cryo-EM structure of mammalian respiratory supercomplex I1III2IV1 | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, Acyl carrier protein, ... | | Authors: | Gu, J, Wu, M, Guo, R, Yang, M. | | Deposit date: | 2016-08-30 | | Release date: | 2017-03-29 | | Last modified: | 2019-11-06 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure of Mammalian Respiratory Supercomplex I1III2IV1
Cell, 167, 2016
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3QP6
 | | Crystal structure of CviR (Chromobacterium violaceum 12472) bound to C6-HSL | | Descriptor: | CviR transcriptional regulator, N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide | | Authors: | Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F. | | Deposit date: | 2011-02-11 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A strategy for antagonizing quorum sensing.
Mol.Cell, 42, 2011
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