5TM2
 
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 2,5-bis(2-chloro-4-hydroxyphenyl)thiophene 1-oxide | | Descriptor: | 2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-12 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.603 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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5TBE
 | | Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2 | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2016-09-12 | | Release date: | 2017-04-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Optimized Target Residence Time: Type I1/2 Inhibitors for p38 alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5TMS
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Cyclofenil-ASC derivative, ethyl (E)-3-(4-(bicyclo[3.3.1]nonan-9-ylidene(4-hydroxyphenyl)methyl)phenyl)acrylate | | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-hydroxyphenyl)methyl}phenyl)prop-2-enoate | | Authors: | Nwachukwu, J.C, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-13 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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5TM5
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, 5-(4-((1R,4S,6R)-6-((4-bromophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenoxy)pentanoic acid | | Descriptor: | 5-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Wright, N.J, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-12 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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5TMQ
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene Core OBHS derivative, 4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate | | Descriptor: | 4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-13 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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5VAU
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5V4K
 | | Crystal structure of NEDD4 LIR-fused human LC3B_2-119 | | Descriptor: | GLYCEROL, Microtubule-associated proteins 1A/1B light chain 3B,Microtubule-associated proteins 1A/1B light chain 3B,Microtubule-associated proteins 1A/1B light chain 3B, SULFATE ION | | Authors: | Qiu, Y, Zheng, Y, Schulman, B. | | Deposit date: | 2017-03-09 | | Release date: | 2017-05-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.099 Å) | | Cite: | Insights into links between autophagy and the ubiquitin system from the structure of LC3B bound to the LIR motif from the E3 ligase NEDD4.
Protein Sci., 26, 2017
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5V5N
 | | Crystal structure of Takinib bound to TAK1 | | Descriptor: | Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide | | Authors: | Gurbani, D, Westover, K, Bera, A.K. | | Deposit date: | 2017-03-14 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.006 Å) | | Cite: | Takinib, a Selective TAK1 Inhibitor, Broadens the Therapeutic Efficacy of TNF-alpha Inhibition for Cancer and Autoimmune Disease.
Cell Chem Biol, 24, 2017
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2FNJ
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6WJN
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4NU9
 | | 2.30 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus with BME-free Cys289 | | Descriptor: | Betaine aldehyde dehydrogenase, SODIUM ION | | Authors: | Halavaty, A.S, Minasov, G, Dubrovska, I, Stam, J, Shuvalova, L, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-12-03 | | Release date: | 2013-12-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus.
Acta Crystallogr.,Sect.D, 71, 2015
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1MG3
 | | MUTATION OF ALPHA PHE55 OF METHYLAMINE DEHYDROGENASE ALTERS THE REORGANIZATION ENERGY AND ELECTRONIC COUPLING FOR ITS ELECTRON TRANSFER REACTION WITH AMICYANIN | | Descriptor: | Amicyanin, COPPER (II) ION, CYTOCHROME C-L, ... | | Authors: | Sun, D, Chen, Z.W, Mathews, F.S, Davidson, V.L. | | Deposit date: | 2002-08-14 | | Release date: | 2002-12-11 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | MUTATION OF ALPHA PHE55 OF METHYLAMINE DEHYDROGENASE ALTERS THE REORGANIZATION ENERGY AND ELECTRONIC COUPLING FOR ITS ELECTRON TRANSFER REACTION WITH AMICYANIN
Biochemistry, 41, 2002
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3TMK
 | | CRYSTAL STRUCTURE OF YEAST THYMIDYLATE KINASE COMPLEXED WITH THE BISUBSTRATE INHIBITOR TP5A AT 2.0 A RESOLUTION: IMPLICATIONS FOR CATALYSIS AND AZT ACTIVATION | | Descriptor: | P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE, THYMIDYLATE KINASE | | Authors: | Lavie, A, Schlichting, I, Konrad, M, Goody, R.S, Brundiers, R, Reinstein, J. | | Deposit date: | 1998-01-26 | | Release date: | 1999-02-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of yeast thymidylate kinase complexed with the bisubstrate inhibitor P1-(5'-adenosyl) P5-(5'-thymidyl) pentaphosphate (TP5A) at 2.0 A resolution: implications for catalysis and AZT activation.
Biochemistry, 37, 1998
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7M1C
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7LWD
 | | Cryo-EM structure of the wild-type human serotonin transporter complexed with vilazodone, imipramine and 15B8 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE, 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide, ... | | Authors: | Yang, D, Kalenderoglou, I.E, Gouaux, E, Coleman, J.A, Loland, C.J. | | Deposit date: | 2021-03-01 | | Release date: | 2021-08-11 | | Last modified: | 2021-09-01 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | The antidepressant drug vilazodone is an allosteric inhibitor of the serotonin transporter.
Nat Commun, 12, 2021
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4NYU
 | | Structure of Vibrio cholerae chitin de-N-acetylase in complex with acetate ion (ACT) in C 2 2 21 | | Descriptor: | ACETATE ION, CALCIUM ION, Deacetylase DA1, ... | | Authors: | Albesa-Jove, D, Andres, E, Biarnes, X, Planas, A, Guerin, M.E. | | Deposit date: | 2013-12-11 | | Release date: | 2014-08-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structural basis of chitin oligosaccharide deacetylation.
Angew.Chem.Int.Ed.Engl., 53, 2014
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3UG8
 | | AKR1C3 complex with indomethacin at pH 7.5 | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, INDOMETHACIN, ... | | Authors: | Flanagan, J.U, Yosaatmadja, Y, Teague, R.M, Chai, M, Squire, C.J. | | Deposit date: | 2011-11-02 | | Release date: | 2012-08-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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1MHZ
 | | METHANE MONOOXYGENASE HYDROXYLASE | | Descriptor: | FE (III) ION, METHANE MONOOXYGENASE HYDROXYLASE | | Authors: | Elango, N, Radhakrishnan, R, Froland, W.A, Waller, B.J, Earhart, C.A, Lipscomb, J.D, Ohlendorf, D.H. | | Deposit date: | 1996-10-21 | | Release date: | 1997-05-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of the hydroxylase component of methane monooxygenase from Methylosinus trichosporium OB3b
Protein Sci., 6, 1997
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3UGR
 | | AKR1C3 complex with indomethacin at pH 6.8 | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, DIMETHYL SULFOXIDE, ... | | Authors: | Flanagan, J.U, Yosaatmadja, Y, Teague, R.M, Chai, M, Squire, C.J. | | Deposit date: | 2011-11-02 | | Release date: | 2012-08-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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1MN1
 | | MANGANESE PEROXIDASE SUBSTRATE BINDING SITE MUTANT D179N | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, MANGANESE PEROXIDASE, ... | | Authors: | Sundaramoorthy, M, Poulos, T.L. | | Deposit date: | 1997-04-26 | | Release date: | 1997-09-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of substrate binding site mutants of manganese peroxidase.
J.Biol.Chem., 272, 1997
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3UH0
 | | Crystal structure of the yeast mitochondrial threonyl-tRNA synthetase (MST1) in complex with threonyl sulfamoyl adenylate | | Descriptor: | 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE, SULFATE ION, Threonyl-tRNA synthetase, ... | | Authors: | Peterson, K.M, Ling, J, Simonovic, I, Cho, C, Soll, D, Simonovic, M. | | Deposit date: | 2011-11-03 | | Release date: | 2012-02-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Yeast mitochondrial threonyl-tRNA synthetase recognizes tRNA isoacceptors by distinct mechanisms and promotes CUN codon reassignment.
Proc.Natl.Acad.Sci.USA, 109, 2012
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7LYV
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4NUV
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3UDU
 | | Crystal structure of putative 3-isopropylmalate dehydrogenase from Campylobacter jejuni | | Descriptor: | 1,2-ETHANEDIOL, 3-isopropylmalate dehydrogenase, CHLORIDE ION | | Authors: | Tkaczuk, K.L, Chruszcz, M, Grimshaw, S, Onopriyenko, O, Savchenko, A, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-10-28 | | Release date: | 2011-11-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of putative 3-isopropylmalate dehydrogenase from Campylobacter jejuni
To be Published
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1MLC
 | | MONOCLONAL ANTIBODY FAB D44.1 RAISED AGAINST CHICKEN EGG-WHITE LYSOZYME COMPLEXED WITH LYSOZYME | | Descriptor: | HEN EGG WHITE LYSOZYME, IGG1-KAPPA D44.1 FAB (HEAVY CHAIN), IGG1-KAPPA D44.1 FAB (LIGHT CHAIN) | | Authors: | Braden, B.C, Souchon, H, Eisele, J.-L, Bentley, G.A, Bhat, T.N, Navaza, J, Poljak, R.J. | | Deposit date: | 1995-03-10 | | Release date: | 1995-06-03 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Three-dimensional structures of the free and the antigen-complexed Fab from monoclonal anti-lysozyme antibody D44.1.
J.Mol.Biol., 243, 1994
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