2W6Q
 
 | | Crystal structure of Biotin carboxylase from E. coli in complex with the triazine-2,4-diamine fragment | | Descriptor: | 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION | | Authors: | Mochalkin, I, Miller, J.R. | | Deposit date: | 2008-12-18 | | Release date: | 2009-05-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.
Acs Chem.Biol., 4, 2009
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2W71
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4YS9
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2W70
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2XUC
 | | Natural product-guided discovery of a fungal chitinase inhibitor | | Descriptor: | 1-methyl-3-(N-methylcarbamimidoyl)urea, CHITINASE, CHLORIDE ION, ... | | Authors: | Rush, C.L, Schuttelkopf, A.W, Hurtado-Guerrero, R, Blair, D.E, Ibrahim, A.F.M, Desvergnes, S, Eggleston, I.M, van Aalten, D.M.F. | | Deposit date: | 2010-10-18 | | Release date: | 2010-10-27 | | Last modified: | 2019-01-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor.
Chem.Biol., 17, 2010
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3DQW
 | | c-Src kinase domain Thr338Ile mutant in complex with ATPgS | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Azam, M, Seeliger, M.A, Gray, N, Kuriyan, J, Daley, G.Q. | | Deposit date: | 2008-07-09 | | Release date: | 2008-09-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.017 Å) | | Cite: | Activation of tyrosine kinases by mutation of the gatekeeper threonine.
Nat.Struct.Mol.Biol., 15, 2008
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3DS6
 | | P38 complex with a phthalazine inhibitor | | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide | | Authors: | Herberich, B, Syed, R, Li, V, Grosfeld, D. | | Deposit date: | 2008-07-11 | | Release date: | 2008-10-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold.
J.Med.Chem., 51, 2008
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2X34
 | | Structure of a polyisoprenoid binding domain from Saccharophagus degradans implicated in plant cell wall breakdown | | Descriptor: | CELLULOSE-BINDING PROTEIN, X158, Ubiquinone-8 | | Authors: | Vincent, F, Dal Molin, D, Weiner, R.M, Bourne, Y, Henrissat, B. | | Deposit date: | 2010-01-19 | | Release date: | 2010-03-23 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of a Polyisoprenoid Binding Domain from Saccharophagus Degradans Implicated in Plant Cell Wall Breakdown
FEBS Lett., 584, 2010
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2ECF
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4YXW
 | | Bovine heart mitochondrial F1-ATPase inhibited by AMP-PNP and ADP in the presence of thiophosphate. | | Descriptor: | ATP synthase subunit alpha, mitochondrial, ATP synthase subunit beta, ... | | Authors: | Bason, J.V, Montgomery, M.G, Leslie, A.G.W, Walker, J.E. | | Deposit date: | 2015-03-23 | | Release date: | 2015-05-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | How release of phosphate from mammalian F1-ATPase generates a rotary substep.
Proc.Natl.Acad.Sci.USA, 112, 2015
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2WH8
 | | Interaction of Mycobacterium tuberculosis CYP130 with heterocyclic arylamines | | Descriptor: | 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE, PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 130 | | Authors: | Podust, L.M, Ouellet, H, von Kries, J.P, Ortiz de Montellano, P.R. | | Deposit date: | 2009-05-01 | | Release date: | 2009-07-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interaction of Mycobacterium tuberculosis CYP130 with heterocyclic arylamines.
J. Biol. Chem., 284, 2009
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3G0B
 | | Crystal structure of dipeptidyl peptidase IV in complex with TAK-322 | | Descriptor: | 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | | Deposit date: | 2009-01-27 | | Release date: | 2010-02-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
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3G5G
 | | Crystal Structure of the Wild-Type Restriction-Modification Controller Protein C.Esp1396I | | Descriptor: | Regulatory protein | | Authors: | Ball, N.J, McGeehan, J.E, Thresh, S.J, Streeter, S.D, Kneale, G.G. | | Deposit date: | 2009-02-05 | | Release date: | 2009-08-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the restriction-modification controller protein C.Esp1396I.
Acta Crystallogr.,Sect.D, 65, 2009
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5CS4
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2WTB
 | | Arabidopsis thaliana multifuctional protein, MFP2 | | Descriptor: | FATTY ACID MULTIFUNCTIONAL PROTEIN (ATMFP2) | | Authors: | Arent, S, Pye, V.E, Christensen, C.E, Norgaard, A, Henriksen, A. | | Deposit date: | 2009-09-15 | | Release date: | 2010-05-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Multi-Functional Protein in Peroxisomal Beta-Oxidation. Structure and Substrate Specificity of the Arabidopsis Thaliana Protein, Mfp2
J.Biol.Chem., 285, 2010
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5DEZ
 | | Crystal structure of AcMNPV Chitinase A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ac-ChiA, ... | | Authors: | Mou, T.-C, Sprang, S.R. | | Deposit date: | 2015-08-26 | | Release date: | 2016-09-07 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of AcMNPV Chitinase A
To Be Published
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4X7I
 | | Crystal Structure of BACE with amino thiazine inhibitor LY2886721 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Authors: | Timm, D.E. | | Deposit date: | 2014-12-09 | | Release date: | 2014-12-24 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The Potent BACE1 Inhibitor LY2886721 Elicits Robust Central A beta Pharmacodynamic Responses in Mice, Dogs, and Humans.
J.Neurosci., 35, 2015
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2WEW
 | | Crystal structure of human apoM in complex with myristic acid | | Descriptor: | 1,2-ETHANEDIOL, APOLIPOPROTEIN M, MYRISTIC ACID | | Authors: | Sevvana, M, Ahnstrom, J, Egerer-Sieber, C, Dahlback, B, Muller, Y.A. | | Deposit date: | 2009-04-02 | | Release date: | 2009-09-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Serendipitous Fatty Acid Binding Reveals the Structural Determinants for Ligand Recognition in Apolipoprotein M.
J.Mol.Biol., 393, 2009
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6ZO9
 | | Binding of two rifabutins to the access pocket of AcrB-G621P T protomer | | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | | Deposit date: | 2020-07-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Allosteric drug transport mechanism of multidrug transporter AcrB.
Nat Commun, 12, 2021
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3FSF
 | | P38 kinase crystal structure in complex with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one | | Descriptor: | 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Mitogen-activated protein kinase 14 | | Authors: | Kuglstatter, A, Bertrand, J, Lovejoy, B. | | Deposit date: | 2009-01-09 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase
To be Published
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3FQD
 | | Crystal Structure of the S. pombe Rat1-Rai1 Complex | | Descriptor: | 5'-3' exoribonuclease 2, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Xiang, S, Tong, L. | | Deposit date: | 2009-01-07 | | Release date: | 2009-02-03 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and function of the 5'-->3' exoribonuclease Rat1 and its activating partner Rai1.
Nature, 458, 2009
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5ADN
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl) quinolin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2015-08-20 | | Release date: | 2015-10-28 | | Last modified: | 2015-11-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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2W6M
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3FL4
 | | P38 kinase crystal structure in complex with RO5634 | | Descriptor: | 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine, Mitogen-activated protein kinase 14 | | Authors: | Kuglstatter, A, Knapp, M. | | Deposit date: | 2008-12-18 | | Release date: | 2009-12-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
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3FML
 | | P38 kinase crystal structure in complex with RO6224 | | Descriptor: | 6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine, Mitogen-activated protein kinase 14 | | Authors: | Kuglstatter, A, Ghate, M. | | Deposit date: | 2008-12-22 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | P38 kinase crystal structure in complex with RO6224
To be Published
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