6URW
| Crystal structure of ricin A chain in complex with inhibitor 4-(2-thienylmethyl)benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[(thiophen-2-yl)methyl]benzoic acid, DIMETHYL SULFOXIDE, ... | Authors: | Harijan, R.K, Li, X.P, Bonanno, J.B, Almo, S.C, Tumer, N.E, Schramm, V.L. | Deposit date: | 2019-10-24 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Small Molecule Inhibitors Targeting the Interaction of Ricin Toxin A Subunit with Ribosomes. Acs Infect Dis., 6, 2020
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6URX
| Crystal structure of ricin A chain in complex with inhibitor 5-phenyl-2-thiophenecarboxylic acid | Descriptor: | 1,2-ETHANEDIOL, 5-phenylthiophene-2-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Harijan, R.K, Li, X.P, Bonanno, J.B, Almo, S.C, Tumer, N.E, Schramm, V.L. | Deposit date: | 2019-10-24 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Small Molecule Inhibitors Targeting the Interaction of Ricin Toxin A Subunit with Ribosomes. Acs Infect Dis., 6, 2020
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1XBA
| Crystal structure of apo syk tyrosine kinase domain | Descriptor: | Tyrosine-protein kinase SYK | Authors: | Atwell, S, Adams, J.M, Badger, J, Buchanan, M.D, Feil, I.K, Froning, K.J, Gao, X, Hendle, J, Keegan, K, Leon, B.C, Muller-Deickmann, H.J, Nienaber, V.L, Noland, B.W, Post, K, Rajashankar, K.R, Ramos, A, Russell, M, Burley, S.K, Buchanan, S.G. | Deposit date: | 2004-08-30 | Release date: | 2004-11-02 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A novel mode of Gleevec binding is revealed by the structure of spleen tyrosine kinase. J.Biol.Chem., 279, 2004
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1XBB
| Crystal structure of the syk tyrosine kinase domain with Gleevec | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Tyrosine-protein kinase SYK | Authors: | Nienaber, V.L, Atwell, S, Adams, J.M, Badger, J, Buchanan, M.D, Feil, I.K, Froning, K.J, Gao, X, Hendle, J, Keegan, K, Leon, B.C, Muller-Deickmann, H.J, Noland, B.W, Post, K, Rajashankar, K.R, Ramos, A, Russell, M, Burley, S.K, Buchanan, S.G. | Deposit date: | 2004-08-30 | Release date: | 2004-11-02 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | A Novel Mode of Gleevec Binding Is Revealed by the Structure of Spleen Tyrosine Kinase J.Biol.Chem., 279, 2004
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7L1U
| Orexin Receptor 2 (OX2R) in Complex with G Protein and Natural Peptide-Agonist Orexin B (OxB) | Descriptor: | Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | Deposit date: | 2020-12-15 | Release date: | 2021-02-10 | Last modified: | 2021-02-17 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation. Nat Commun, 12, 2021
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7L1V
| Orexin Receptor 2 (OX2R) in Complex with G Protein and Small-Molecule Agonist Compound 1 | Descriptor: | 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide, Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | Deposit date: | 2020-12-15 | Release date: | 2021-02-10 | Last modified: | 2021-02-17 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation. Nat Commun, 12, 2021
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7L1A
| Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine and inhibitor, di-imido triphosphate (PNPNP) | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, ALANINE, MAGNESIUM ION, ... | Authors: | Niland, C.N, Fedorov, E, Schramm, V.L, Ghosh, A. | Deposit date: | 2020-12-14 | Release date: | 2021-03-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Mechanism and Inhibition of Human Methionine Adenosyltransferase 2A. Biochemistry, 60, 2021
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1ZOS
| Structure of 5'-methylthionadenosine/S-Adenosylhomocysteine nucleosidase from S. pneumoniae with a transition-state inhibitor MT-ImmA | Descriptor: | (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[(METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL, 5'-methylthioadenosine / S-adenosylhomocysteine nucleosidase | Authors: | Shi, W, Singh, V, Zhen, R, Tyler, P.C, Furneaux, R.H, Almo, S.C, Schramm, V.L. | Deposit date: | 2005-05-13 | Release date: | 2006-04-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure and inhibition of a quorum sensing target from Streptococcus pneumoniae. Biochemistry, 45, 2006
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4QAS
| 1.27 A resolution structure of CT263-D161N (MTAN) from Chlamydia trachomatis | Descriptor: | CT263, SULFATE ION | Authors: | Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S. | Deposit date: | 2014-05-05 | Release date: | 2014-10-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway. J.Biol.Chem., 289, 2014
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2MTQ
| Solution Structure of a De Novo Designed Peptide that Sequesters Toxic Heavy Metals | Descriptor: | Designed Peptide | Authors: | Plegaria, J.S, Zuiderweg, E.R, Stemmler, T.L, Pecoraro, V.L. | Deposit date: | 2014-08-28 | Release date: | 2015-04-01 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Apoprotein Structure and Metal Binding Characterization of a de Novo Designed Peptide, alpha 3DIV, that Sequesters Toxic Heavy Metals. Biochemistry, 54, 2015
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4QAQ
| 1.58 A resolution structure of CT263 (MTAN) from Chlamydia trachomatis | Descriptor: | CT263, SULFATE ION | Authors: | Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S. | Deposit date: | 2014-05-05 | Release date: | 2014-10-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway. J.Biol.Chem., 289, 2014
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1YT4
| Crystal structure of TEM-76 beta-lactamase at 1.4 Angstrom resolution | Descriptor: | Beta-lactamase TEM | Authors: | Thomas, V.L, Golemi-Kotra, D, Kim, C, Vakulenko, S.B, Mobashery, S, Shoichet, B.K. | Deposit date: | 2005-02-09 | Release date: | 2005-07-12 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural Consequences of the Inhibitor-Resistant Ser130Gly Substitution in TEM beta-Lactamase. Biochemistry, 44, 2005
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4QE8
| FXR with DM175 and NCoA-2 peptide | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid, ... | Authors: | Kudlinzki, D, Merk, D, Linhard, V.L, Saxena, K, Sreeramulu, S, Nilsson, E, Dekker, N, Wissler, L, Bamberg, K, Schubert-Zsilavecz, M, Schwalbe, H. | Deposit date: | 2014-05-15 | Release date: | 2015-08-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | FXR with DM175 and NCoA-2 peptide To be Published
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4QFB
| 1.99 A resolution structure of SeMet-CT263 (MTAN) from Chlamydia trachomatis | Descriptor: | CT263 | Authors: | Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S. | Deposit date: | 2014-05-20 | Release date: | 2014-10-01 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.986 Å) | Cite: | Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway. J.Biol.Chem., 289, 2014
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1ZSQ
| Crystal Structure of MTMR2 in complex with phosphatidylinositol 3-phosphate | Descriptor: | 1,2-ETHANEDIOL, 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTANOATE, Myotubularin-related protein 2 | Authors: | Begley, M.J, Taylor, G.S, Brock, M.A, Ghosh, P, Woods, V.L, Dixon, J.E. | Deposit date: | 2005-05-25 | Release date: | 2006-01-31 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Molecular basis for substrate recognition by MTMR2, a myotubularin family phosphoinositide phosphatase Proc.Natl.Acad.Sci.Usa, 103, 2006
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4QAT
| 1.75 A resolution structure of CT263-D161N (MTAN) from Chlamydia trachomatis bound to MTA | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, CT263 | Authors: | Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S. | Deposit date: | 2014-05-05 | Release date: | 2014-10-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway. J.Biol.Chem., 289, 2014
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1ZVR
| Crystal Structure of MTMR2 in complex with phosphatidylinositol 3,5-bisphosphate | Descriptor: | (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2,4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTYRATE, 1,2-ETHANEDIOL, Myotubularin-related protein 2 | Authors: | Begley, M.J, Taylor, G.S, Brock, M.A, Ghosh, P, Woods, V.L, Dixon, J.E. | Deposit date: | 2005-06-02 | Release date: | 2006-01-31 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Molecular basis for substrate recognition by MTMR2, a myotubularin family phosphoinositide phosphatase Proc.Natl.Acad.Sci.Usa, 103, 2006
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4QAR
| 1.45 A resolution structure of CT263 (MTAN) from Chlamydia trachomatis bound to Adenine | Descriptor: | ADENINE, CT263, SULFATE ION | Authors: | Barta, M.L, Thomas, K, Lovell, S, Battaile, K.P, Schramm, V.L, Hefty, P.S. | Deposit date: | 2014-05-05 | Release date: | 2014-10-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway. J.Biol.Chem., 289, 2014
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2A0Y
| Structure of human purine nucleoside phosphorylase H257D mutant | Descriptor: | 7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, Purine nucleoside phosphorylase, SULFATE ION | Authors: | Murkin, A.S, Shi, W, Schramm, V.L. | Deposit date: | 2005-06-17 | Release date: | 2006-06-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Neighboring group participation in the transition state of human purine nucleoside phosphorylase. Biochemistry, 46, 2007
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7LV6
| The structure of MalL mutant enzyme S536R from Bacillus subtilis | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | Authors: | Hamill, C.J, Prentice, E.J, Bahl, C.D, Truebridge, I.S, Arcus, V.L. | Deposit date: | 2021-02-24 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Urea binding to guide rational design of mutations that influence enzyme dynamics To Be Published
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1ZVM
| Crystal structure of human CD38: cyclic-ADP-ribosyl synthetase/NAD+ glycohydrolase | Descriptor: | ADP-ribosyl cyclase 1, SULFATE ION | Authors: | Shi, W, Yang, T, Almo, S.C, Schramm, V.L, Sauve, A. | Deposit date: | 2005-06-02 | Release date: | 2006-06-06 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of human CD38: Cyclic-ADP-ribosyl synthetase/NAD+ glycohydrolase To be Published
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1XBC
| Crystal structure of the syk tyrosine kinase domain with Staurosporin | Descriptor: | STAUROSPORINE, Tyrosine-protein kinase SYK | Authors: | Badger, J, Atwell, S, Adams, J.M, Buchanan, M.D, Feil, I.K, Froning, K.J, Gao, X, Hendle, J, Keegan, K, Leon, B.C, Muller-Deickmann, H.J, Nienaber, V.L, Noland, B.W, Post, K, Rajashankar, K.R, Ramos, A, Russell, M, Burley, S.K, Buchanan, S.G. | Deposit date: | 2004-08-30 | Release date: | 2004-11-02 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A novel mode of Gleevec binding is revealed by the structure of spleen tyrosine kinase J.Biol.Chem., 279, 2004
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4R3C
| Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine, CHLORIDE ION, ... | Authors: | Grum-Tokars, V.L, Minasov, G, Roy, S.M, Anderson, W.F, Watterson, D.M. | Deposit date: | 2014-08-14 | Release date: | 2015-02-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Targeting human central nervous system protein kinases: An isoform selective p38 alpha MAPK inhibitor that attenuates disease progression in Alzheimer's disease mouse models. ACS Chem Neurosci, 6, 2015
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7LOU
| Crystal structure of Clostridium difficile Toxin B (TcdB) glucosyltransferase in complex with UDP and isofagomine | Descriptor: | 1,2-ETHANEDIOL, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, Glucosyltransferase TcdB, ... | Authors: | Harijan, R.K, Paparella, A.S, Aboulache, B.L, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2021-02-10 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Inhibition of Clostridium difficile TcdA and TcdB toxins with transition state analogues. Nat Commun, 12, 2021
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7LOV
| Crystal structure of Clostridium difficile Toxin B (TcdB) glucosyltransferase in complex with UDP and noeuromycin | Descriptor: | (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Harijan, R.K, Paparella, A.S, Aboulache, B.L, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2021-02-10 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Inhibition of Clostridium difficile TcdA and TcdB toxins with transition state analogues. Nat Commun, 12, 2021
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