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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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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4BBY
 | | MAMMALIAN ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE: WILD-TYPE | | Descriptor: | ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE, PEROXISOMAL, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Nenci, S, Piano, V, Rosati, S, Aliverti, A, Pandini, V, Fraaije, M.W, Heck, A.J.R, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2012-09-28 | | Release date: | 2012-11-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Precursor of Ether Phospholipids is Synthesized by a Flavoenzyme Through Covalent Catalysis.
Proc.Natl.Acad.Sci.USA, 109, 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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4B2I
 | | Humanised monomeric RadA in complex with indazole | | Descriptor: | 1H-indazole, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | 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 (1.3 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B35
 | | Humanised monomeric RadA in complex with 4-methylester indole | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION, methyl 1H-indole-4-carboxylate | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B3D
 | | Humanised monomeric RadA in complex with 5-methyl indole | | Descriptor: | 5-METHYL INDOLE, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-23 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.589 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B3B
 | | Humanised monomeric RadA in complex with FHTA tetrapeptide | | Descriptor: | DNA REPAIR AND RECOMBINATION PROTEIN RADA, FHTA TETRAPEPTIDE, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-23 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.193 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B3C
 | | Humanised monomeric RadA in complex with 5-hydroxy indole | | Descriptor: | 1H-indol-5-ol, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-23 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4BC7
 | | MAMMALIAN ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE: Arg419His mutant | | Descriptor: | 1-DODECANOL, ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE, PEROXISOMAL, ... | | Authors: | Nenci, S, Piano, V, Rosati, S, Aliverti, A, Pandini, V, Fraaije, M.W, Heck, A.J.R, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2012-10-01 | | Release date: | 2012-11-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Precursor of Ether Phospholipids is Synthesized by a Flavoenzyme Through Covalent Catalysis.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4BCL
 | | FMO protein from Prosthecochloris aestuarii 2K at Room Temperature | | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOCHLOROPHYLL A PROTEIN | | Authors: | Tronrud, D.E, Matthews, B.W. | | Deposit date: | 1998-04-17 | | Release date: | 1998-09-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Refinement of the Structure of a Water-Soluble Antenna Complex from Green Photosynthetic Bacteria by Incorporation of the Chemically Determined Amino Acid Sequence
Photosynthetic Reaction Center, 1, 1993
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4AUT
 | | Crystal structure of the tuberculosis drug target Decaprenyl- Phosphoryl-beta-D-Ribofuranose-2-oxidoreductase (DprE1) from Mycobacterium smegmatis | | Descriptor: | DECAPRENYL-PHOSPHORYL-BETA-D-RIBOFURANOSE-2-OXIDOREDUCTASE, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Neres, J, Pojer, F, Molteni, E, Chiarelli, L.R, Dhar, N, Boy-Rottger, S, Buroni, S, Fullam, E, Degiacomi, G, Lucarelli, A, Read, R.J, Zanoni, G, Edmondson, D.E, De Rossi, E, Pasca, M, Riccardi, G, Mattevi, A, Dyson, P.J, Cole, S.T, Binda, C. | | Deposit date: | 2012-05-21 | | Release date: | 2012-09-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis for Benzothiazinone-Mediated Killing of Mycobacterium Tuberculosis.
Sci. Transl. Med., 4, 2012
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4B34
 | | Humanised monomeric RadA in complex with 2-amino benzothiazole | | Descriptor: | 1,3-benzothiazol-2-amine, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4B33
 | | Humanised monomeric RadA in complex with napht-2-ol | | Descriptor: | 1-NAPHTHOL, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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4BCA
 | | MAMMALIAN ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE: Tyr578Phe mutant | | Descriptor: | ALKYLDIHYDROXYACETONEPHOSPHATE SYNTHASE, PEROXISOMAL, CHLORIDE ION, ... | | Authors: | Nenci, S, Piano, V, Rosati, S, Aliverti, A, Pandini, V, Fraaije, M.W, Heck, A.J.R, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2012-10-01 | | Release date: | 2012-11-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Precursor of Ether Phospholipids is Synthesized by a Flavoenzyme Through Covalent Catalysis.
Proc.Natl.Acad.Sci.USA, 109, 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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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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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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108D
 | | THE SOLUTION STRUCTURE OF A DNA COMPLEX WITH THE FLUORESCENT BIS INTERCALATOR TOTO DETERMINED BY NMR SPECTROSCOPY | | Descriptor: | 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDENE)-QUINOLINIUM, DNA (5'-D(*CP*GP*CP*TP*AP*GP*CP*G)-3') | | Authors: | Spielmann, H.P, Wemmer, D.E, Jacobsen, J.P. | | Deposit date: | 1995-01-31 | | Release date: | 1995-06-03 | | Last modified: | 2024-03-13 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a DNA complex with the fluorescent bis-intercalator TOTO determined by NMR spectroscopy.
Biochemistry, 34, 1995
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1AC4
 | | VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (2,3,4-TRIMETHYL-1,3-THIAZOLE) | | Descriptor: | 2,3,4-TRIMETHYL-1,3-THIAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Jensen, G.M, Bunte, S.W, Rosenfeld, R, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-12 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Variation in strength of an unconventional C-H to O hydrogen bond in an engineered protein cavity
J.Am.Chem.Soc., 119, 1997
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1AEE
 | | SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE (ANILINE) | | Descriptor: | ANILINE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-24 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein.
J.Mol.Biol., 315, 2002
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1AEU
 | | SPECIFICITY OF LIGAND BINDING IN A POLAR CAVITY OF CYTOCHROME C PEROXIDASE (2-METHYLIMIDAZOLE) | | Descriptor: | 2-METHYLIMIDAZOLE, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Musah, R.A, Jensen, G.M, Fitzgerald, M.M, Mcree, D.E, Goodin, D.B. | | Deposit date: | 1997-02-25 | | Release date: | 1997-09-04 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity.
Nat.Struct.Biol., 3, 1996
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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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1AJR
 | | REFINEMENT AND COMPARISON OF THE CRYSTAL STRUCTURES OF PIG CYTOSOLIC ASPARTATE AMINOTRANSFERASE AND ITS COMPLEX WITH 2-METHYLASPARTATE | | Descriptor: | ASPARTATE AMINOTRANSFERASE | | Authors: | Rhee, S, Silva, M.M, Hyde, C.C, Rogers, P.H, Metzler, C.M, Metzler, D.E, Arnone, A. | | Deposit date: | 1997-05-08 | | Release date: | 1997-08-20 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Refinement and comparisons of the crystal structures of pig cytosolic aspartate aminotransferase and its complex with 2-methylaspartate.
J.Biol.Chem., 272, 1997
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