3T0D
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![BU of 3t0d by Molmil](/molmil-images/mine/3t0d) | E.coli (lacZ) beta-galactosidase (S796T) in complex with galactonolactone | Descriptor: | Beta-galactosidase, D-galactonolactone, DIMETHYL SULFOXIDE, ... | Authors: | Jancewicz, L.J, Wheatley, R.W, Sutendra, G, Lee, M, Fraser, M, Huber, R.E. | Deposit date: | 2011-07-20 | Release date: | 2012-01-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Ser-796 of Beta-galactosidase (E. coli) plays a Key role in Maintaining an Optimum Balance between the Opened and Closed Conformations of the Catalytically Important Active Site Loop Arch.Biochem.Biophys., 517, 2012
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3T08
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![BU of 3t08 by Molmil](/molmil-images/mine/3t08) | E. coli (LacZ) beta-galactosidase (S796A) IPTG complex | Descriptor: | 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | Authors: | Jancewicz, L.J, Wheatley, R.W, Sutendra, G, Lee, M, Fraser, M, Huber, R.E. | Deposit date: | 2011-07-19 | Release date: | 2012-01-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ser-796 of Beta-Galactosidase (E. coli) Plays a Key Role in Maintaining an Optimum Balance between the Opened and Closed Conformations of the Catalytically Important Active Site Loop Arch.Biochem.Biophys., 517, 2012
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3SEP
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![BU of 3sep by Molmil](/molmil-images/mine/3sep) | E. coli (lacZ) beta-galactosidase (S796A) | Descriptor: | Beta-galactosidase, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Jancewicz, L.J, Wheatley, R.W, Sutendra, G, Lee, M, Fraser, M, Huber, R.E. | Deposit date: | 2011-06-10 | Release date: | 2012-01-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Ser-796 of Beta-Galactosidase (E. coli) Plays a Key Role in Maintaining an Optimum Balance between the Opened and Closed Conformations of the Catalytically Important Active Site Loop Arch.Biochem.Biophys., 517, 2012
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3T2Q
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![BU of 3t2q by Molmil](/molmil-images/mine/3t2q) | E. coli (lacZ) beta-galactosidase (S796D) in complex with galactonolactone | Descriptor: | Beta-galactosidase, D-galactonolactone, DIMETHYL SULFOXIDE, ... | Authors: | Jancewicz, L.J, Wheatley, R.W, Sutendra, G, Lee, M, Fraser, M, Huber, R.E. | Deposit date: | 2011-07-22 | Release date: | 2012-01-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Ser-796 of Beta-Galactosidase (E. coli) Plays a Key Role in Maintaining an Optimum Balance between the Opened and Closed Conformations of the Catalytically Important Active Site Loop Arch.Biochem.Biophys., 517, 2012
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3T2O
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![BU of 3t2o by Molmil](/molmil-images/mine/3t2o) | E. coli (lacZ) beta-galactosidase (S796D) | Descriptor: | Beta-galactosidase, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Jancewicz, L.J, Wheatley, R.W, Sutendra, G, Lee, M, Fraser, M, Huber, R.E. | Deposit date: | 2011-07-22 | Release date: | 2012-01-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Ser-796 of Beta-Galactosidase (E. coli) Plays a Key Role in Maintaining an Optimum Balance between the Opened and Closed Conformations of the Catalytically Important Active Site Loop Arch.Biochem.Biophys., 517, 2012
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3T09
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![BU of 3t09 by Molmil](/molmil-images/mine/3t09) | E. coli (LacZ) beta-galactosidase (S796A) galactonolactone complex | Descriptor: | Beta-galactosidase, D-galactonolactone, DIMETHYL SULFOXIDE, ... | Authors: | Jancewicz, L.J, Wheatley, R.W, Sutendra, G, Lee, M, Fraser, M, Huber, R.E. | Deposit date: | 2011-07-19 | Release date: | 2012-01-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Ser-796 of Beta-Galactosidase (E. coli) Plays a Key Role in Maintaining an Optimum Balance between the Opened and Closed Conformations of the Catalytically Important Active Site Loop Arch.Biochem.Biophys., 517, 2012
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3T2P
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![BU of 3t2p by Molmil](/molmil-images/mine/3t2p) | E. coli (lacZ) beta-galactosidase (S796D) in complex with IPTG | Descriptor: | 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | Authors: | Jancewicz, L.J, Wheatley, R.W, Sutendra, G, Lee, M, Fraser, M, Huber, R.E. | Deposit date: | 2011-07-22 | Release date: | 2012-01-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Ser-796 of Beta-Galactosidase (E. coli) Plays a Key Role in Maintaining an Optimum Balance between the Opened and Closed Conformations of the Catalytically Important Active Site Loop Arch.Biochem.Biophys., 517, 2012
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3IAP
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![BU of 3iap by Molmil](/molmil-images/mine/3iap) | E. coli (lacZ) beta-galactosidase (E416Q) | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | Authors: | Lo, S, Dugdale, M.L, Jeerh, N, Ku, T, Roth, N.J, Huber, R.E. | Deposit date: | 2009-07-14 | Release date: | 2009-12-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Studies of Glu-416 variants of beta-galactosidase (E. coli) show that the active site Mg(2+) is not important for structure and indicate that the main role of Mg (2+) is to mediate optimization of active site chemistry Protein J., 29, 2010
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4CXY
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![BU of 4cxy by Molmil](/molmil-images/mine/4cxy) | Crystal structure of human FTO in complex with acylhydrazine inhibitor 21 | Descriptor: | (E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid, ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASE FTO, NICKEL (II) ION | Authors: | Toh, D.W, Sun, L, Tan, J, Chen, Y, Lau, L.Z.M, Hong, W, Woon, E.C.Y, Gao, Y.G. | Deposit date: | 2014-04-09 | Release date: | 2014-10-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A strategy based on nucleotide specificity leads to a subfamily-selective and cell-active inhibitor ofN6-methyladenosine demethylase FTO. Chem Sci, 6, 2015
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3IAQ
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![BU of 3iaq by Molmil](/molmil-images/mine/3iaq) | E. coli (lacz) beta-galactosidase (E416V) | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | Authors: | Lo, S, Dugdale, M.L, Jeerh, N, Ku, T, Roth, N.J, Huber, R.E. | Deposit date: | 2009-07-14 | Release date: | 2009-12-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Studies of Glu-416 variants of beta-galactosidase (E. coli) show that the active site Mg(2+) is not important for structure and indicate that the main role of Mg (2+) is to mediate optimization of active site chemistry Protein J., 29, 2010
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3GQL
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![BU of 3gql by Molmil](/molmil-images/mine/3gql) | Crystal Structure of activated receptor tyrosine kinase in complex with substrates | Descriptor: | (E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol, Basic fibroblast growth factor receptor 1 | Authors: | Bae, J.H, Lew, E.D, Yuzawa, S, Tome, F, Lax, I, Schlessinger, J. | Deposit date: | 2009-03-24 | Release date: | 2009-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The selectivity of receptor tyrosine kinase signaling is controlled by a secondary SH2 domain binding site. Cell(Cambridge,Mass.), 138, 2009
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4D7Z
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![BU of 4d7z by Molmil](/molmil-images/mine/4d7z) | E. coli L-aspartate-alpha-decarboxylase mutant N72Q to a resolution of 1.9 Angstroms | Descriptor: | ASPARTATE 1-DECARBOXYLASE ALPHA CHAIN, ASPARTATE 1-DECARBOXYLASE BETA CHAIN, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bravo, J.P.K, Monteiro, D.C.F, Webb, M.E, Pearson, A.R. | Deposit date: | 2014-12-02 | Release date: | 2016-01-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Structure of the E. Coli L-Aspartate-Alpha-Decarboxylase Mutant N72Q to a Resolution of 1.9 Angstroms To be Published
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3AAS
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![BU of 3aas by Molmil](/molmil-images/mine/3aas) | Bovine beta-trypsin bound to meta-guanidino schiff base copper (II) chelate | Descriptor: | (E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-L-alanine, CALCIUM ION, COPPER (II) ION, ... | Authors: | Iyaguchi, D, Kawano, S, Toyota, E. | Deposit date: | 2009-11-26 | Release date: | 2010-04-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for the design of novel Schiff base metal chelate inhibitors of trypsin Bioorg.Med.Chem., 18, 2010
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2YIQ
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![BU of 2yiq by Molmil](/molmil-images/mine/2yiq) | Structural analysis of checkpoint kinase 2 in complex with inhibitor PV1322 | Descriptor: | (E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6-YL)-1H-INDOLE-2-CARBOXAMIDE, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | Authors: | Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C, Zhang, G, Pommier, Y, Shoemaker, R.H, Waugh, D.S. | Deposit date: | 2011-05-16 | Release date: | 2011-09-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | X-Ray Structures of Checkpoint Kinase 2 in Complex with Inhibitors that Target its Gatekeeper-Dependent Hydrophobic Pocket. FEBS Lett., 585, 2011
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2YIR
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![BU of 2yir by Molmil](/molmil-images/mine/2yir) | Structural analysis of checkpoint kinase 2 in complex with inhibitor PV1352 | Descriptor: | (E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | Authors: | Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C, Zhang, G, Pommier, Y, Shoemaker, R.H, Waugh, D.S. | Deposit date: | 2011-05-16 | Release date: | 2011-09-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | X-Ray Structures of Checkpoint Kinase 2 in Complex with Inhibitors that Target its Gatekeeper-Dependent Hydrophobic Pocket. FEBS Lett., 585, 2011
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2KHO
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![BU of 2kho by Molmil](/molmil-images/mine/2kho) | |
2KTZ
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![BU of 2ktz by Molmil](/molmil-images/mine/2ktz) | Inhibitor Induced Structural Change in the HCV IRES Domain IIa RNA | Descriptor: | (7R)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine, HCV IRES Domain IIa RNA | Authors: | Paulsen, R.B, Seth, P.P, Swayze, E.E, Griffey, R.H, Skalicky, J.J, Cheatham III, T.E, Davis, D.R. | Deposit date: | 2010-02-10 | Release date: | 2010-04-28 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Inhibitor-induced structural change in the HCV IRES domain IIa RNA. Proc.Natl.Acad.Sci.USA, 107, 2010
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6P9U
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![BU of 6p9u by Molmil](/molmil-images/mine/6p9u) | Crystal structure of human thrombin mutant W215A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prothrombin, ZINC ION | Authors: | Pelc, L.A, Koester, S.K, Chen, Z, Di Cera, E. | Deposit date: | 2019-06-10 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Residues W215, E217 and E192 control the allosteric E*-E equilibrium of thrombin. Sci Rep, 9, 2019
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2A0F
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![BU of 2a0f by Molmil](/molmil-images/mine/2a0f) | Structure of D236A mutant E. coli Aspartate Transcarbamoylase in presence of Phosphonoacetamide at 2.90 A resolution | Descriptor: | Aspartate carbamoyltransferase catalytic chain, Aspartate carbamoyltransferase regulatory chain, PHOSPHONOACETAMIDE, ... | Authors: | Stieglitz, K.A, Dusinberre, K.J, Cardia, J.P, Tsuruta, H, Kantrowitz, E.R. | Deposit date: | 2005-06-16 | Release date: | 2005-09-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of the E.coli Aspartate Transcarbamoylase Trapped in the Middle of the Catalytic Cycle. J.Mol.Biol., 352, 2005
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4LUP
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![BU of 4lup by Molmil](/molmil-images/mine/4lup) | Crystal structure of the complex formed by region of E. coli sigmaE bound to its -10 element non template strand | Descriptor: | 1,2-ETHANEDIOL, RNA polymerase sigma factor, region 2 of sigmaE of E. coli | Authors: | Campagne, S, Marsh, M.E, Vorholt, J.A.V, Allain, F.H.-T, Capitani, G. | Deposit date: | 2013-07-25 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural basis for -10 promoter element melting by environmentally induced sigma factors. Nat.Struct.Mol.Biol., 21, 2014
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5XMX
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![BU of 5xmx by Molmil](/molmil-images/mine/5xmx) | Co-crystal structure of Inhibitor compound in complex with human PPARdelta LBD | Descriptor: | (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid, Peroxisome proliferator-activated receptor delta | Authors: | Lakshminarasimhan, A, Rani, S.T, Senaiar, R.S, Krishnamurthy, N. | Deposit date: | 2017-05-16 | Release date: | 2018-05-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Novel highly selective peroxisome proliferator-activated receptor delta (PPAR delta) modulators with pharmacokinetic properties suitable for once-daily oral dosing. Bioorg. Med. Chem. Lett., 27, 2017
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5BQH
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![BU of 5bqh by Molmil](/molmil-images/mine/5bqh) | Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain | Descriptor: | (2-hydroxyethoxy)acetaldehyde, GLUTATHIONE, N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide, ... | Authors: | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | Deposit date: | 2015-05-29 | Release date: | 2016-04-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors. J.Med.Chem., 59, 2016
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5BQG
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![BU of 5bqg by Molmil](/molmil-images/mine/5bqg) | Crystal Structure of mPGES-1 Bound to an Inhibitor | Descriptor: | 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide, DI(HYDROXYETHYL)ETHER, GLUTATHIONE, ... | Authors: | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | Deposit date: | 2015-05-29 | Release date: | 2016-04-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.436 Å) | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors. J.Med.Chem., 59, 2016
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5BQI
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![BU of 5bqi by Molmil](/molmil-images/mine/5bqi) | Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain | Descriptor: | (2-hydroxyethoxy)acetaldehyde, 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide, GLUTATHIONE, ... | Authors: | Fisher, M.J, Schiffler, M.A, Kuklish, S.L, Antonysamy, S, Luz, J.G. | Deposit date: | 2015-05-29 | Release date: | 2016-04-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors. J.Med.Chem., 59, 2016
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6G9S
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![BU of 6g9s by Molmil](/molmil-images/mine/6g9s) | Structural basis for the inhibition of E. coli PBP2 | Descriptor: | (3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid, Peptidoglycan D,D-transpeptidase MrdA | Authors: | Ruff, M, Levy, N. | Deposit date: | 2018-04-11 | Release date: | 2019-05-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Structural Basis for E. coli Penicillin Binding Protein (PBP) 2 Inhibition, a Platform for Drug Design. J.Med.Chem., 62, 2019
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