1LRQ
 
 | | Aquifex aeolicus KDO8P synthase H185G mutant in complex with PEP, A5P and Cadmium | | Descriptor: | ARABINOSE-5-PHOSPHATE, CADMIUM ION, KDO-8-phosphate synthetase, ... | | Authors: | Wang, J, Duewel, H.S, Stuckey, J.A, Woodard, R.W, Gatti, D.L. | | Deposit date: | 2002-05-15 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Function of His185 in Aquifex aeolicus 3-Deoxy-D-manno-octulosonate 8-Phosphate Synthase
J.Mol.Biol., 324, 2002
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1LW3
 | | Crystal Structure of Myotubularin-related protein 2 complexed with phosphate | | Descriptor: | Myotubularin-related protein 2, PHOSPHATE ION | | Authors: | Begley, M.J, Taylor, G.S, Kim, S.-A, Veine, D.M, Dixon, J.E, Stuckey, J.A. | | Deposit date: | 2002-05-30 | | Release date: | 2003-10-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of a Phosphoinositide Phosphatase, MTMR2: Insights into Myotubular Myopathy and Charcot-Marie-Tooth Syndrome
Mol.Cell, 12, 2003
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1XXV
 | | Yersinia YopH (residues 163-468) binds phosphonodifluoromethyl-Phe containing hexapeptide at two sites | | Descriptor: | Epidermal growth factor receptor derived peptide, Protein-tyrosine phosphatase yopH | | Authors: | Ivanov, M.I, Stuckey, J.A, Schubert, H.L, Saper, M.A, Bliska, J.B. | | Deposit date: | 2004-11-08 | | Release date: | 2005-03-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Two substrate-targeting sites in the Yersinia protein tyrosine phosphatase co-operate to promote bacterial virulence
Mol.Microbiol., 55, 2005
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1XXP
 | | Yersinia YopH (residues 163-468) C403S binds phosphotyrosyl peptide at two sites | | Descriptor: | Hexapeptide ASP-ALA-ASP-GLU-PTR-CLE, Protein-tyrosine phosphatase yopH | | Authors: | Ivanov, M.I, Stuckey, J.A, Schubert, H.L, Saper, M.A, Bliska, J.B. | | Deposit date: | 2004-11-07 | | Release date: | 2005-03-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Two substrate-targeting sites in the Yersinia protein tyrosine phosphatase co-operate to promote bacterial virulence
Mol.Microbiol., 55, 2005
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2R8X
 | | Crystal structure of YrbI phosphatase from Escherichia coli | | Descriptor: | 3-deoxy-D-manno-octulosonate 8-phosphate phosphatase, CHLORIDE ION | | Authors: | Tsodikov, O.V, Aggarwal, P, Rubin, J.R, Stuckey, J.A, Woodard, R.W, Biswas, T. | | Deposit date: | 2007-09-11 | | Release date: | 2008-09-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Tail of KdsC: CONFORMATIONAL CHANGES CONTROL THE ACTIVITY OF A HALOACID DEHALOGENASE SUPERFAMILY PHOSPHATASE.
J.Biol.Chem., 284, 2009
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2R8Y
 | | Crystal structure of YrbI phosphatase from Escherichia coli in a complex with Ca | | Descriptor: | CALCIUM ION, CHLORIDE ION, YrbI from Escherichia coli | | Authors: | Tsodikov, O.V, Aggarwal, P, Rubin, J.R, Stuckey, J.A, Woodard, R.W, Biswas, T. | | Deposit date: | 2007-09-11 | | Release date: | 2008-09-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Tail of KdsC: CONFORMATIONAL CHANGES CONTROL THE ACTIVITY OF A HALOACID DEHALOGENASE SUPERFAMILY PHOSPHATASE.
J.Biol.Chem., 284, 2009
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2R8E
 | | Crystal structure of YrbI from Escherichia coli in complex with Mg | | Descriptor: | 3-deoxy-D-manno-octulosonate 8-phosphate phosphatase, CHLORIDE ION, MAGNESIUM ION | | Authors: | Tsodikov, O.V, Aggarwal, P, Rubin, J.R, Stuckey, J.A, Woodard, R, Biswas, T. | | Deposit date: | 2007-09-10 | | Release date: | 2008-09-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The Tail of KdsC: CONFORMATIONAL CHANGES CONTROL THE ACTIVITY OF A HALOACID DEHALOGENASE SUPERFAMILY PHOSPHATASE.
J.Biol.Chem., 284, 2009
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2VSL
 | | Crystal Structure of XIAP BIR3 with a Bivalent Smac Mimetic | | Descriptor: | BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4, PEPTIDE (MAA-LYS-PRO-PHE), POLYETHYLENE GLYCOL (N=34), ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2008-04-24 | | Release date: | 2008-09-02 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Interaction of a Cyclic, Bivalent Smac Mimetic with the X-Linked Inhibitor of Apoptosis Protein.
Biochemistry, 47, 2008
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4EK5
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4EK8
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2X6P
 | | Crystal Structure of Coil Ser L19C | | Descriptor: | COIL SER L19C, ZINC ION | | Authors: | Chakraborty, S, Touw, D.S, Peacock, A.F.A, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2010-02-18 | | Release date: | 2010-09-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Comparisons of Apo- and Metalated Three-Stranded Coiled Coils Clarify Metal Binding Determinants in Thiolate Containing Designed Peptides.
J.Am.Chem.Soc., 132, 2010
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4EK4
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2R8Z
 | | Crystal structure of YrbI phosphatase from Escherichia coli in complex with a phosphate and a calcium ion | | Descriptor: | 3-deoxy-D-manno-octulosonate 8-phosphate phosphatase, CALCIUM ION, PHOSPHATE ION | | Authors: | Tsodikov, O.V, Aggarwal, P, Rubin, J.R, Stuckey, J.A, Woodard, R.W, Biswas, T. | | Deposit date: | 2007-09-11 | | Release date: | 2008-09-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Tail of KdsC: CONFORMATIONAL CHANGES CONTROL THE ACTIVITY OF A HALOACID DEHALOGENASE SUPERFAMILY PHOSPHATASE.
J.Biol.Chem., 284, 2009
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4EK6
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4EK3
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6C7Q
 | | BRD4 BD2 in complex with compound CE277 | | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2018-01-23 | | Release date: | 2018-08-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
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6C7R
 | | BRD4 BD1 in complex with compound CF53 | | Descriptor: | Bromodomain-containing protein 4, N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2018-01-23 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
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6CJG
 | | Human dihydroorotate dehydrogenase bound to napthyridine inhibitor 46 | | Descriptor: | 2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid, 3-[decyl(dimethyl)ammonio]propane-1-sulfonate, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2018-02-26 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.851 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase.
J. Med. Chem., 61, 2018
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6CJF
 | | Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43 | | Descriptor: | 2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid, 3-[decyl(dimethyl)ammonio]propane-1-sulfonate, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2018-02-26 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase.
J. Med. Chem., 61, 2018
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7KMU
 | | Structure of WT Malaysian Banana Lectin | | Descriptor: | 1,2-ETHANEDIOL, Jacalin-type lectin domain-containing protein | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2020-11-03 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Targeted disruption of pi-pi stacking in Malaysian banana lectin reduces mitogenicity while preserving antiviral activity.
Sci Rep, 11, 2021
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7KMV
 | | Structure of Malaysian Banana Lectin F84T | | Descriptor: | Jacalin-type lectin domain-containing protein, SULFATE ION | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2020-11-03 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Targeted disruption of pi-pi stacking in Malaysian banana lectin reduces mitogenicity while preserving antiviral activity.
Sci Rep, 11, 2021
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6U9K
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 18 (TC-5153) | | Descriptor: | 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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6U6F
 | | The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 | | Descriptor: | 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Yang, Y, Stuckey, J.A, Nikolovska-Coleska, Z. | | Deposit date: | 2019-08-29 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
J.Med.Chem., 63, 2020
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4PG1
 | | Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound | | Descriptor: | (1S,2S)-2-nonylcyclopropanecarboxylic acid, Aldehyde decarbonylase, DIMETHYL SULFOXIDE, ... | | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | | Deposit date: | 2014-05-01 | | Release date: | 2014-11-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
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4PGI
 | | Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Analogs Bound | | Descriptor: | 1,2-ETHANEDIOL, 11-[2-(2-ethoxyethoxy)ethoxy]undecanal, Aldehyde decarbonylase, ... | | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | | Deposit date: | 2014-05-02 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Acs Chem.Biol., 9, 2014
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