4FWB
| Structure of Rhodococcus rhodochrous haloalkane dehalogenase mutant DhaA31 in complex with 1, 2, 3 - trichloropropane | Descriptor: | 1,2,3-trichloropropane, CHLORIDE ION, Haloalkane dehalogenase | Authors: | Lahoda, M, Stsiapanava, A, Mesters, J, Kuta Smatanova, I. | Deposit date: | 2012-06-30 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Crystallographic analysis of 1,2,3-trichloropropane biodegradation by the haloalkane dehalogenase DhaA31. Acta Crystallogr.,Sect.D, 70, 2014
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5U6X
| COX-1:P6 COMPLEX STRUCTURE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Cingolani, G, Panella, A, Perrone, M.G, Vitale, P, Smith, W.L, Scilimati, A. | Deposit date: | 2016-12-09 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6). Eur J Med Chem, 138, 2017
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1O7Q
| Roles of Individual Residues of Alpha-1,3 Galactosyltransferases in Substrate Binding and Catalysis | Descriptor: | GLYCEROL, MANGANESE (II) ION, N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE, ... | Authors: | Zhang, Y, Swaminathan, G.J, Deshpande, A, Natesh, R, Xie, Z, Acharya, K.R, Brew, K. | Deposit date: | 2002-11-12 | Release date: | 2003-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Roles of Individual Enzyme-Substrate Interactions by Alpha-1,3-Galactosyltransferase in Catalysis and Specificity. Biochemistry, 42, 2003
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1O7O
| Roles of Individual Residues of Alpha-1,3 Galactosyltransferases in Substrate Binding and Catalysis | Descriptor: | MANGANESE (II) ION, N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE, URIDINE-5'-DIPHOSPHATE, ... | Authors: | Zhang, Y, Swaminathan, G.J, Deshpande, A, Natesh, R, Xie, Z, Acharya, K.R, Brew, K. | Deposit date: | 2002-11-11 | Release date: | 2003-11-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Roles of individual enzyme-substrate interactions by alpha-1,3-galactosyltransferase in catalysis and specificity. Biochemistry, 42, 2003
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1URW
| CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-b]PYRIDAZINE | Descriptor: | 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-, CELL DIVISION PROTEIN KINASE 2 | Authors: | Byth, K.F, Cooper, N, Culshaw, J.D, Heaton, D.W, Oakes, S.E, Minshull, C.A, Norman, R.A, Pauptit, R.A, Tucker, J.A, Breed, J, Pannifer, A, Rowsell, S, Stanway, J.J, Valentine, A.L, Thomas, A.P. | Deposit date: | 2003-11-11 | Release date: | 2004-04-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Imidazo[1,2-B]Pyridazines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Bioorg.Med.Chem.Lett., 14, 2004
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4D0W
| Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | Descriptor: | 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | Deposit date: | 2014-04-30 | Release date: | 2014-07-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4D1S
| Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | Descriptor: | 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | Deposit date: | 2014-05-05 | Release date: | 2014-07-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4D0X
| Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | Descriptor: | 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Canevari, G, Fasolini, M, Bertrand, J, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | Deposit date: | 2014-04-30 | Release date: | 2014-07-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4BEX
| Structure of human Cofilin1 | Descriptor: | COFILIN-1 | Authors: | Klejnot, M, Gabrielsen, M, Cameron, J, Mleczak, A, Talapatra, S.K, Kozielski, F, Pannifer, A, Olson, M.F. | Deposit date: | 2013-03-12 | Release date: | 2013-08-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Analysis of the Human Cofilin1 Structure Reveals Conformational Changes Required for Actin-Binding Acta Crystallogr.,Sect.D, 69, 2013
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3ZW3
| Fragment based discovery of a novel and selective PI3 Kinase inhibitor | Descriptor: | N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | Authors: | Brown, D.G, Hughes, S.J, Milan, D.S, Kilty, I.C, Lewthwaite, R.A, Mathias, J.P, O'Reilly, M.A, Pannifer, A, Phelan, A, Baldock, D.A. | Deposit date: | 2011-07-28 | Release date: | 2011-09-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Fragment based discovery of a novel and selective PI3 kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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7JXG
| Structural model for Fe-containing human acireductone dioxygenase | Descriptor: | 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase, FE (II) ION | Authors: | Pochapsky, T.C, Liu, X, Deshpande, A, Ringe, D, Garber, A, Ryan, J. | Deposit date: | 2020-08-27 | Release date: | 2020-11-18 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A Model for the Solution Structure of Human Fe(II)-Bound Acireductone Dioxygenase and Interactions with the Regulatory Domain of Matrix Metalloproteinase I (MMP-I). Biochemistry, 59, 2020
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3ZNN
| IN VITRO AND IN VIVO INHIBITION OF HUMAN D-AMINO ACID OXIDASE: REGULATION OF D-SERINE CONCENTRATION IN THE BRAIN | Descriptor: | 4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID, D-AMINO-ACID OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Hopkins, S.C, Heffernan, M.L.R, Saraswat, L.D, Bowen, C.A, Melnick, L, Hardy, L.W, Orsini, M.A, Allen, M.S, Koch, P, Spear, K.L, Foglesong, R.J, Soukri, M, Chytil, M, Fang, Q.K, Jones, S.W, Varney, M.A, Panatier, A, Oliet, S.H.R, Pollegioni, L, Piubelli, L, Molla, G, Nardini, M, Large, T.H. | Deposit date: | 2013-02-15 | Release date: | 2013-05-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural, Kinetic, and Pharmacodynamic Mechanisms of D-Amino Acid Oxidase Inhibition by Small Molecules. J.Med.Chem., 56, 2013
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3ZNP
| IN VITRO AND IN VIVO INHIBITION OF HUMAN D-AMINO ACID OXIDASE: REGULATION OF D-SERINE CONCENTRATION IN THE BRAIN | Descriptor: | 3-HYDROXY-2H-CHROMEN-2-ONE, D-AMINO-ACID OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Hopkins, S.C, Heffernan, M.L.R, Saraswat, L.D, Bowen, C.A, Melnick, L, Hardy, L.W, Orsini, M.A, Allen, M.S, Koch, P, Spear, K.L, Foglesong, R.J, Soukri, M, Chytil, M, Fang, Q.K, Jones, S.W, Varney, M.A, Panatier, A, Oliet, S.H.R, Pollegioni, L, Piubelli, L, Molla, G, Nardini, M, Large, T.H. | Deposit date: | 2013-02-15 | Release date: | 2013-05-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural, Kinetic, and Pharmacodynamic Mechanisms of D-Amino Acid Oxidase Inhibition by Small Molecules. J.Med.Chem., 56, 2013
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3ZNQ
| IN VITRO AND IN VIVO INHIBITION OF HUMAN D-AMINO ACID OXIDASE: REGULATION OF D-SERINE CONCENTRATION IN THE BRAIN | Descriptor: | 3-PHENETHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLIC ACID, D-AMINO-ACID OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Hopkins, S.C, Heffernan, M.L.R, Saraswat, L.D, Bowen, C.A, Melnick, L, Hardy, L.W, Orsini, M.A, Allen, M.S, Koch, P, Spear, K.L, Foglesong, R.J, Soukri, M, Chytil, M, Fang, Q.K, Jones, S.W, Varney, M.A, Panatier, A, Oliet, S.H.R, Pollegioni, L, Piubelli, L, Molla, G, Nardini, M, Large, T.H. | Deposit date: | 2013-02-15 | Release date: | 2013-05-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structural, Kinetic, and Pharmacodynamic Mechanisms of D-Amino Acid Oxidase Inhibition by Small Molecules. J.Med.Chem., 56, 2013
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3ZNO
| IN VITRO AND IN VIVO INHIBITION OF HUMAN D-AMINO ACID OXIDASE: REGULATION OF D-SERINE CONCENTRATION IN THE BRAIN | Descriptor: | 4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid, D-AMINO-ACID OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Hopkins, S.C, Heffernan, M.L.R, Saraswat, L.D, Bowen, C.A, Melnick, L, Hardy, L.W, Orsini, M.A, Allen, M.S, Koch, P, Spear, K.L, Foglesong, R.J, Soukri, M, Chytil, M, Fang, Q.K, Jones, S.W, Varney, M.A, Panatier, A, Oliet, S.H.R, Pollegioni, L, Piubelli, L, Molla, G, Nardini, M, Large, T.H. | Deposit date: | 2013-02-15 | Release date: | 2013-05-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural, Kinetic, and Pharmacodynamic Mechanisms of D-Amino Acid Oxidase Inhibition by Small Molecules. J.Med.Chem., 56, 2013
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3LON
| HCV NS3-4a protease domain with ketoamide inhibitor narlaprevir | Descriptor: | (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, Genome polyprotein, ... | Authors: | Prongay, A.J. | Deposit date: | 2010-02-04 | Release date: | 2011-01-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Candidate selection and preclinical evaluation culminating in the discovery of Narlaprevir (SCH 900518): A potent, selective and orally efficacious second generation HCV NS3 serine protease inhibitor To be Published
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1D62
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5WI1
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5WI0
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3PAC
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4E46
| Structure of Rhodococcus rhodochrous haloalkane dehalogenase DhaA in complex with 2-propanol | Descriptor: | ACETATE ION, CHLORIDE ION, Haloalkane dehalogenase, ... | Authors: | Stsiapanava, A, Chaloupkova, R, Damborsky, J, Kuta Smatanova, I. | Deposit date: | 2012-03-12 | Release date: | 2013-03-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Expansion of access tunnels and active-site cavities influence activity of haloalkane dehalogenases in organic cosolvents. Chembiochem, 14, 2013
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1YL1
| Effect of alcohols on protein hydration | Descriptor: | Lysozyme C, SODIUM ION, TRIFLUOROETHANOL | Authors: | Deshpande, A.A, Nimsadkar, S, Mande, S.C. | Deposit date: | 2005-01-18 | Release date: | 2005-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Effect of alcohols on protein hydration: crystallographic analysis of hen egg-white lysozyme in the presence of alcohols. Acta Crystallogr.,Sect.D, 61, 2005
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4FAY
| Crystal structure of a trimeric bacterial microcompartment shell protein PduB with glycerol metabolites | Descriptor: | ACETATE ION, GLYCEROL, Microcompartments protein | Authors: | Pang, A.H, Prentice, M.B, Pickersgill, R.W. | Deposit date: | 2012-05-22 | Release date: | 2012-11-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Substrate channels revealed in the trimeric Lactobacillus reuteri bacterial microcompartment shell protein PduB. Acta Crystallogr.,Sect.D, 68, 2012
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3LOX
| HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ... | Authors: | Prongay, A.J. | Deposit date: | 2010-02-04 | Release date: | 2011-02-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | The introduction of P4 substituted 1-methylcyclohexyl groups into Boceprevir: a change in direction in the search for a second generation HCV NS3 protease inhibitor. Bioorg.Med.Chem.Lett., 20, 2010
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2F9V
| HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with P1 and P2 cyclopropylalannines | Descriptor: | (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID, NS3 protease/helicase, ZINC ION, ... | Authors: | Bogen, S.L, Ruan, S, Liu, R, Agrawal, S, Pichardo, J, Prongay, A, Baroudy, B, Saksena, A, Girijavallabhan, V, Njoroge, F.G. | Deposit date: | 2005-12-06 | Release date: | 2007-01-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity. Bioorg.Med.Chem.Lett., 16, 2006
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