3WIS
 
 | | Crystal structure of Burkholderia xenovorans DmrB in complex with FMN: A Cubic Protein Cage for Redox Transfer | | Descriptor: | FLAVIN MONONUCLEOTIDE, Putative dihydromethanopterin reductase (AfpA), SULFATE ION | | Authors: | Bobik, T.A, Cascio, D, Jorda, J, McNamara, D.E, Bustos, C, Wang, T.C, Rasche, M.E, Yeates, T.O. | | Deposit date: | 2013-09-25 | | Release date: | 2014-02-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Structure of dihydromethanopterin reductase, a cubic protein cage for redox transfer
J.Biol.Chem., 289, 2014
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3ZBV
 | | Crystal Structure of murine Angiogenin-2 | | Descriptor: | ANGIOGENIN-2, GLYCEROL, SULFATE ION, ... | | Authors: | Iyer, S, Holloway, D.E, Acharya, K.R. | | Deposit date: | 2012-11-13 | | Release date: | 2012-12-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal Structures of Murine Angiogenin-2 and -3 - Probing 'Structure - Function' Relationships Amongst Angiogenin Homologues.
FEBS J., 280, 2013
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3ZYX
 | | Crystal structure of human monoamine oxidase B in complex with methylene blue and bearing the double mutation I199A-Y326A | | Descriptor: | 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM, AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Milczek, E.M, Binda, C, Rovida, S, Mattevi, A, Edmondson, D.E. | | Deposit date: | 2011-08-29 | | Release date: | 2011-12-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The 'Gating' Residues Ile199 and Tyr326 in Human Monoamine Oxidase B Function in Substrate and Inhibitor Recognition.
FEBS J., 278, 2011
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4A5S
 | | CRYSTAL STRUCTURE OF HUMAN DPP4 IN COMPLEX WITH A NOVAL HETEROCYCLIC DPP4 INHIBITOR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE, DIPEPTIDYL PEPTIDASE 4 SOLUBLE FORM, ... | | Authors: | Ostermann, N, Kroemer, M, Zink, F, Gerhartz, B, Sutton, J.M, Clark, D.E, Dunsdon, S.J, Fenton, G, Fillmore, A, Harris, N.V, Higgs, C, Hurley, C.A, Krintel, S.L, MacKenzie, R.E, Duttaroy, A, Gangl, E, Maniara, W, Sedrani, R, Namoto, K, Sirockin, F, Trappe, J, Hassiepen, U, Baeschlin, D.K. | | Deposit date: | 2011-10-28 | | Release date: | 2012-02-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Novel Heterocyclic Dpp-4 Inhibitors for the Treatment of Type 2 Diabetes.
Bioorg.Med.Chem.Lett., 22, 2012
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4AG7
 | | C. elegans glucosamine-6-phosphate N-acetyltransferase (GNA1): coenzyme A adduct | | Descriptor: | COENZYME A, GLUCOSAMINE-6-PHOSPHATE N-ACETYLTRANSFERASE | | Authors: | Dorfmueller, H.C, Fang, W, Rao, F.V, Blair, D.E, Attrill, H, Shepherd, S.M, van Aalten, D.M.F. | | Deposit date: | 2012-01-24 | | Release date: | 2012-07-25 | | Last modified: | 2012-08-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural and Biochemical Characterization of a Trapped Coenzyme a Adduct of Caenorhabditis Elegans Glucosamine-6-Phosphate N-Acetyltransferase 1.
Acta Crystallogr.,Sect.D, 68, 2012
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3ZBW
 | | Crystal Structure of murine Angiogenin-3 | | Descriptor: | ACETIC ACID, ANGIOGENIN-3, SULFATE ION, ... | | Authors: | Iyer, S, Holloway, D.E, Acharya, K.R. | | Deposit date: | 2012-11-13 | | Release date: | 2012-12-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Crystal Structures of Murine Angiogenin-2 and -3 - Probing 'Structure - Function' Relationships Amongst Angiogenin Homologues.
FEBS J., 280, 2013
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4AQC
 | | Triazolopyridine-based Inhibitor of Janus Kinase 2 | | Descriptor: | 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine, SULFATE ION, TYROSINE-PROTEIN KINASE JAK2 | | Authors: | Dugan, B.J, Gingrich, D.E, Mesaros, E.F, Milkiewicz, K.L, Curry, M.A, Zulli, A.L, Dobrzanski, P, Serdikoff, C, Jan, M, Angeles, T.S, Albom, M.S, Mason, J.L, Aimone, L.D, Meyer, S.L, Huang, Z, Wells-Knecht, K.J, Ator, M.A, Ruggeri, B.A, Dorsey, B.D. | | Deposit date: | 2012-04-16 | | Release date: | 2012-04-25 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Selective, Orally Bioavailable 1,2,4-Triazolo[1,5-A]Pyridine-Based Inhibitor of Janus Kinase 2 for Use in Anticancer Therapy: Discovery of Cep-33779.
J.Med.Chem., 55, 2012
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4AG9
 | | C. elegans glucosamine-6-phosphate N-acetyltransferase (GNA1): ternary complex with coenzyme A and GlcNAc | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, COENZYME A, ... | | Authors: | Dorfmueller, H.C, Fang, W, Rao, F.V, Blair, D.E, Attrill, H, Shepherd, S.M, van Aalten, D.M.F. | | Deposit date: | 2012-01-24 | | Release date: | 2012-07-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural and Biochemical Characterization of a Trapped Coenzyme a Adduct of Caenorhabditis Elegans Glucosamine-6-Phosphate N-Acetyltransferase 1.
Acta Crystallogr.,Sect.D, 68, 2012
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4A7A
 | | Crystal structure of human monoamine oxidase B (MAO B) in complex with rosiglitazone | | Descriptor: | (R)-ROSIGLITAZONE, AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, Aldeco, M, Geldenhuys, W.J, Tortorici, M, Mattevi, A, Edmondson, D.E. | | Deposit date: | 2011-11-11 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular Insights Into Human Monoamine Oxidase B Inhibition by the Glitazone Anti-Diabetes Drugs
Acs Med. Chem. Lett., 3, 2012
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4A79
 | | Crystal structure of human monoamine oxidase B (MAO B) in complex with pioglitazone | | Descriptor: | (5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione, AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, Aldeco, M, Geldenhuys, W.J, Tortorici, M, Mattevi, A, Edmondson, D.E. | | Deposit date: | 2011-11-11 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Molecular Insights Into Human Monoamine Oxidase B Inhibition by the Glitazone Anti-Diabetes Drugs
Acs Med. Chem. Lett., 3, 2012
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4AY5
 | | Human O-GlcNAc transferase (OGT) in complex with UDP and glycopeptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GTAB1TIDE, UDP-N-ACETYLGLUCOSAMINE--PEPTIDE N-ACETYLGLUCOSAMINYL TRANSFERASE 110 KDA SUBUNIT, ... | | Authors: | Schimpl, M, Zheng, X, Blair, D.E, Schuettelkopf, A.W, Navratilova, I, Aristotelous, T, Ferenbach, A.T, Macnaughtan, M.A, Borodkin, V.S, van Aalten, D.M.F. | | Deposit date: | 2012-06-18 | | Release date: | 2012-10-24 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | O-Glcnac Transferase Invokes Nucleotide Sugar Pyrophosphate Participation in Catalysis
Nat.Chem.Biol., 8, 2012
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4AY6
 | | Human O-GlcNAc transferase (OGT) in complex with UDP-5SGlcNAc and substrate peptide | | Descriptor: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, SULFATE ION, TGF-BETA-ACTIVATED KINASE 1 AND MAP3K7-BINDING PROTEIN 1, ... | | Authors: | Schimpl, M, Zheng, X, Blair, D.E, Schuettelkopf, A.W, Navratilova, I, Aristotelous, T, Ferenbach, A.T, Macnaughtan, M.A, Borodkin, V.S, van Aalten, D.M.F. | | Deposit date: | 2012-06-18 | | Release date: | 2012-10-24 | | Last modified: | 2012-12-12 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | O-Glcnac Transferase Invokes Nucleotide Sugar Pyrophosphate Participation in Catalysis
Nat.Chem.Biol., 8, 2012
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4B2L
 | | Humanised monomeric RadA in complex with L-methylester tryptophan | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION, methyl L-tryptophanate | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-16 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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8F36
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8F37
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8ESF
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3NP1
 | | CRYSTAL STRUCTURE OF THE COMPLEX OF NITROPHORIN 1 FROM RHODNIUS PROLIXUS WITH CYANIDE | | Descriptor: | CYANIDE ION, NITROPHORIN 1, PHOSPHATE ION, ... | | Authors: | Weichsel, A, Andersen, J.F, Champagne, D.E, Walker, F.A, Montfort, W.R. | | Deposit date: | 1998-01-22 | | Release date: | 1998-05-27 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of a nitric oxide transport protein from a blood-sucking insect.
Nat.Struct.Biol., 5, 1998
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8FV4
 | | EGFR(T790M/V948R) in complex with compound 2 (LN5993) | | Descriptor: | Epidermal growth factor receptor, MAGNESIUM ION, N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide, ... | | Authors: | Ogboo, B.C, Beyett, T.S, Eck, M.J, Heppner, D.E. | | Deposit date: | 2023-01-18 | | Release date: | 2024-01-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors.
Commun Chem, 7, 2024
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8FV3
 | | EGFR(T790M/V948R) in complex with compound 1 (LN4503) | | Descriptor: | Epidermal growth factor receptor, MAGNESIUM ION, N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide, ... | | Authors: | Ogboo, B.C, Heppner, D.E. | | Deposit date: | 2023-01-18 | | Release date: | 2024-01-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors.
Commun Chem, 7, 2024
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8G69
 | | Wildtype PTP1b in complex with DES5743 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G67
 | | Wildtype PTP1b in complex with DES4884 | | Descriptor: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G6A
 | | Wildtype PTP1b in complex with DES6016 | | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G68
 | | Wildtype PTP1b in complex with DES5742 | | Descriptor: | 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G65
 | | Wildtype PTP1b in complex with DES4799 | | Descriptor: | 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8GJM
 | | 17b10 fab in complex with full-length SARS-CoV-2 Spike G614 trimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kwon, H.J, Zhang, J, Kosikova, M, Tang, W.C, Rodriguez, U.O, Peng, H.Q, Meseda, C.A, Pedro, C.L, Schmeisser, F, Lu, J.M, Zhou, B, Davis, C.T, Wentworth, D.E, Chen, W.H, Shriver, M.C, Pasetti, M.F, Weir, J.P, Chen, B, Xie, H. | | Deposit date: | 2023-03-16 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Distinct in vitro and in vivo neutralization profiles of monoclonal antibodies elicited by the receptor binding domain of the ancestral SARS-CoV-2.
J Med Virol, 95, 2023
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