4H58
 
 | | BRAF in complex with compound 3 | | Descriptor: | CHLORIDE ION, N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine, Serine/threonine-protein kinase B-raf | | Authors: | Vasbinder, M, Aquila, B, Augustin, M, Chueng, T, Cook, D, Drew, L, Fauber, B, Glossop, S, Godin, R, Grondine, M, Hennessy, E, Johannes, J, Lee, S, Lyne, P, Moertl, M, Omer, C, Palakurthi, S, Pontz, T, Read, J, Sha, L, Shen, M, Steinbacher, S, Wang, H, Wu, A, Ye, M, Bagal, B. | | Deposit date: | 2012-09-18 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery and Optimization of a Novel Series of Potent Mutant B-Raf(V600E) Selective Kinase Inhibitors.
J.Med.Chem., 56, 2013
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3UUO
 | | The discovery of potent, selectivity, and orally bioavailable pyrozoloquinolines as PDE10 inhibitors for the treatment of Schizophrenia | | Descriptor: | 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Ho, G.D, Yang, S, Smotryski, J, Bercovici, A, Nechuta, T, Smith, E.M, McElroy, W, Tan, Z, Tulshian, D, Mckittrick, B, Greenlee, W.J, Hruza, A, Xiao, L, Rindgen, D, Guzzi, M, Zhang, X, Bleickardt, C, Mullins, D, Hodgson, R. | | Deposit date: | 2011-11-28 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
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5M2G
 | | PCE reductive dehalogenase from S. multivorans in complex with 2,4,6-tribromophenol | | Descriptor: | 2,4,6-TRIBROMOPHENOL, BENZAMIDINE, GLYCEROL, ... | | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | | Deposit date: | 2016-10-12 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Nat Commun, 8, 2017
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5M8X
 | | PCE reductive dehalogenase from S. multivorans in complex with 2,4,5-trichlorophenol | | Descriptor: | 2,4,5-trichlorophenol, BENZAMIDINE, GLYCEROL, ... | | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | | Deposit date: | 2016-10-30 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.869 Å) | | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Nat Commun, 8, 2017
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5M8U
 | | PCE reductive dehalogenase from S. multivorans in complex with 4-bromophenol | | Descriptor: | 4-BROMOPHENOL, BENZAMIDINE, GLYCEROL, ... | | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | | Deposit date: | 2016-10-30 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Nat Commun, 8, 2017
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5M90
 | | PCE reductive dehalogenase from S. multivorans in complex with 3,4,5-trifluorophenol | | Descriptor: | 3,4,5-tris(fluoranyl)phenol, BENZAMIDINE, GLYCEROL, ... | | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | | Deposit date: | 2016-10-31 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Nat Commun, 8, 2017
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8OW6
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5M8Y
 | | PCE reductive dehalogenase from S. multivorans in complex with 3-chlorophenol | | Descriptor: | 3-CHLOROPHENOL, GLYCEROL, IRON/SULFUR CLUSTER, ... | | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | | Deposit date: | 2016-10-30 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.857 Å) | | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Nat Commun, 8, 2017
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5M8W
 | | PCE reductive dehalogenase from S. multivorans in complex with 4-chlorophenol | | Descriptor: | 4-chlorophenol, BENZAMIDINE, GLYCEROL, ... | | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | | Deposit date: | 2016-10-30 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.279 Å) | | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Nat Commun, 8, 2017
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5M92
 | | PCE reductive dehalogenase from S. multivorans in complex with 2,4-dibromophenol | | Descriptor: | 2,4-bis(bromanyl)phenol, BENZAMIDINE, BROMIDE ION, ... | | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | | Deposit date: | 2016-10-31 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.785 Å) | | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Nat Commun, 8, 2017
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5M8Z
 | | PCE reductive dehalogenase from S. multivorans in complex with 2,3-difluorophenol | | Descriptor: | 2,3-bis(fluoranyl)phenol, BENZAMIDINE, GLYCEROL, ... | | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | | Deposit date: | 2016-10-30 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.659 Å) | | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Nat Commun, 8, 2017
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5MA2
 | | PCE reductive dehalogenase from S. multivorans in complex with 4-iodophenol | | Descriptor: | 4-IODOPHENOL, BENZAMIDINE, GLYCEROL, ... | | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | | Deposit date: | 2016-11-03 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.879 Å) | | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Nat Commun, 8, 2017
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5M91
 | | PCE reductive dehalogenase from S. multivorans in complex with 2,6-dibromophenol | | Descriptor: | 2,6-bis(bromanyl)phenol, BENZAMIDINE, GLYCEROL, ... | | Authors: | Kunze, C, Bommer, M, Hagen, W.R, Uksa, M, Dobbek, H, Schubert, T, Diekert, G. | | Deposit date: | 2016-10-31 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.719 Å) | | Cite: | Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Nat Commun, 8, 2017
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3P4P
 | | Crystal structure of Menaquinol:fumarate oxidoreductase in complex with fumarate | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Tomasiak, T.M, Archuleta, T.L, Andr ll, J, Luna-Ch vez, C, Davis, T.A, Sarwar, M, Ham, A.J, McDonald, W.H, Yankowskaya, V, Stern, H.A, Johnston, J.N, Maklashina, E, Cecchini, G, Iverson, T.M. | | Deposit date: | 2010-10-06 | | Release date: | 2010-12-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Geometric restraint drives on- and off-pathway catalysis by the Escherichia coli menaquinol:fumarate reductase.
J.Biol.Chem., 286, 2011
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3P4R
 | | Crystal structure of Menaquinol:fumarate oxidoreductase in complex with glutarate | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Tomasiak, T.M, Archuleta, T.L, Andrell, J, Luna-Chavez, C, Davis, T.A, Sarwar, M, Ham, A.J, McDonald, W.H, Yankowskaya, V, Stern, H.A, Johnston, J.N, Maklashina, E, Cecchini, G, Iverson, T.M. | | Deposit date: | 2010-10-07 | | Release date: | 2010-11-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Geometric restraint drives on- and off-pathway catalysis by the Escherichia coli menaquinol:fumarate reductase.
J.Biol.Chem., 286, 2011
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3P4Q
 | | Crystal structure of Menaquinol:oxidoreductase in complex with oxaloacetate | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Tomasiak, T.M, Archuleta, T.L, Andrell, J, Luna-Chavez, C, Davis, T.A, Sarwar, M, Ham, A.J, McDonald, W.H, Yankowskaya, V, Stern, H.A, Johnston, J.N, Maklashina, E, Cecchini, G, Iverson, T.M. | | Deposit date: | 2010-10-06 | | Release date: | 2010-12-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Geometric restraint drives on- and off-pathway catalysis by the Escherichia coli menaquinol:fumarate reductase.
J.Biol.Chem., 286, 2011
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3P4S
 | | Crystal structure of Menaquinol:fumarate oxidoreductase in complex with a 3-nitropropionate adduct | | Descriptor: | 3-NITROPROPANOIC ACID, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ... | | Authors: | Tomasiak, T.M, Archuleta, T.L, Andrell, J, Luna-Chavez, C, Davis, T.A, Sarwar, M, Ham, A.J, McDonald, W.H, Yankowskaya, V, Stern, H.A, Johnston, J.N, Maklashina, E, Cecchini, G, Iverson, T.M. | | Deposit date: | 2010-10-07 | | Release date: | 2010-12-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Geometric restraint drives on- and off-pathway catalysis by the Escherichia coli menaquinol:fumarate reductase.
J.Biol.Chem., 286, 2011
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6OUX
 | | Structure of SMUL_1544, a decarboxylase from Sulfurospirillum multivorans | | Descriptor: | Threonine phosphate decarboxylase-like enzyme | | Authors: | Wetterhorn, K.M, Rayment, I, Vecellio, A, Seeger, M, Keller, S, Schubert, T. | | Deposit date: | 2019-05-05 | | Release date: | 2019-06-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural and functional analysis of an l-serine O-phosphate decarboxylase involved in norcobamide biosynthesis.
Febs Lett., 593, 2019
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4IRZ
 | | Crystal structure of A4b7 headpiece complexed with Fab Natalizumab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yu, Y, Schurpf, T, Springer, T.A. | | Deposit date: | 2013-01-15 | | Release date: | 2013-09-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | How natalizumab binds and antagonizes alpha 4 integrins.
J.Biol.Chem., 288, 2013
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4UQU
 | | Crystal structure of the tetrachloroethene reductive dehalogenase from Sulfurospirillum multivorans | | Descriptor: | BENZAMIDINE, GLYCEROL, IRON/SULFUR CLUSTER, ... | | Authors: | Bommer, M, Kunze, C, Fesseler, J, Schubert, T, Diekert, G, Dobbek, H. | | Deposit date: | 2014-06-25 | | Release date: | 2014-10-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.595 Å) | | Cite: | Structural Basis for Organohalide Respiration.
Science, 346, 2014
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4D90
 | | Crystal Structure of Del-1 EGF domains | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Chen, Q, Schurpf, T, Springer, T, Wang, J. | | Deposit date: | 2012-01-11 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | The RGD finger of Del-1 is a unique structural feature critical for integrin binding.
Faseb J., 26, 2012
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6MI6
 | | STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH AN ADP ANALOG | | Descriptor: | 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine, ADENOSINE-5'-DIPHOSPHATE, Chemotaxis protein CheA, ... | | Authors: | Crane, B.R, Muok, A.R, Chua, T.K, Le, H. | | Deposit date: | 2018-09-19 | | Release date: | 2018-12-05 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Nucleotide Spin Labeling for ESR Spectroscopy of ATP-Binding Proteins.
Appl.Magn.Reson., 49, 2018
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5JZS
 | | HsaD bound to 3,5-dichloro-4-hydroxybenzoic acid | | Descriptor: | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD, 3,5-dichloro-4-hydroxybenzoic acid | | Authors: | Ryan, A, Polycarpou, E, Lack, N, Evangelopoulos, D, Sieg, C, Halman, A, Bhakta, S, Sinclair, A, Eleftheriadou, O, McHugh, T.D, Keany, S, Lowe, E.D, Ballet, R, Abuhammad, A, Ciulli, A, Sim, E. | | Deposit date: | 2016-05-17 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach.
Br. J. Pharmacol., 174, 2017
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5JZB
 | | Crystal structure of HsaD bound to 3,5-dichlorobenzene sulphonamide | | Descriptor: | 3,5-dichlorobenzene-1-sulfonamide, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, PHOSPHATE ION | | Authors: | Ryan, A, Polycarpou, E, Lack, N.A, Evangelopoulos, D, Sieg, C, Halman, A, Bhakta, S, Sinclair, A, Eleftheriadou, O, McHugh, T.D, Keany, S, Lowe, E, Ballet, R, Abihammad, A, Ciulli, A, Sim, E. | | Deposit date: | 2016-05-16 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach.
Br. J. Pharmacol., 174, 2017
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2R66
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