4AY1
 
 | | Human YKL-39 is a pseudo-chitinase with retained chitooligosaccharide binding properties | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHITINASE-3-LIKE PROTEIN 2 | | Authors: | Schimpl, M, Rush, C.L, Betou, M, Eggleston, I.M, Penman, G.A, Recklies, A.D, van Aalten, D.M.F. | | Deposit date: | 2012-06-17 | | Release date: | 2012-08-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Human Ykl-39 is a Pseudo-Chitinase with Retained Chitooligosaccharide-Binding Properties.
Biochem.J., 446, 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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2YDS
 | | CpOGA D298N in complex with TAB1-derived O-GlcNAc peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, O-GLCNACASE NAGJ, ... | | Authors: | Schimpl, M, Borodkin, V.S, Gray, L.J, van Aalten, D.M.F. | | Deposit date: | 2011-03-24 | | Release date: | 2012-03-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Synergy of Peptide and Sugar in O-Glcnacase Substrate Recognition.
Chem.Biol., 19, 2012
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2YDQ
 | | CpOGA D298N in complex with hOGA-derived O-GlcNAc peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BIFUNCTIONAL PROTEIN NCOAT, CADMIUM ION, ... | | Authors: | Schimpl, M, Borodkin, V.S, Gray, L.J, van Aalten, D.M.F. | | Deposit date: | 2011-03-24 | | Release date: | 2012-03-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Synergy of Peptide and Sugar in O-Glcnacase Substrate Recognition.
Chem.Biol., 19, 2012
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2YDR
 | | CpOGA D298N in complex with p53-derived O-GlcNAc peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, CELLULAR TUMOR ANTIGEN P53, ... | | Authors: | Schimpl, M, Borodkin, V.S, Gray, L.J, van Aalten, D.M.F. | | Deposit date: | 2011-03-24 | | Release date: | 2012-03-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Synergy of Peptide and Sugar in O-Glcnacase Substrate Recognition.
Chem.Biol., 19, 2012
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8OOG
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4XI9
 | | Human OGT in complex with UDP-5S-GlcNAc and substrate peptide (RBL2) | | 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, Retinoblastoma-like protein 2, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | | Authors: | Schimpl, M, van Aalten, D.M.F. | | Deposit date: | 2015-01-06 | | Release date: | 2015-08-05 | | Last modified: | 2015-09-16 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The active site of O-GlcNAc transferase imposes constraints on substrate sequence.
Nat.Struct.Mol.Biol., 22, 2015
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5L6P
 | | EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 6) | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Ephrin type-B receptor 3, ~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide | | Authors: | Schimpl, M, Overman, R, Kung, A, Chen, Y.-C, Ni, F, Zhu, J, Turner, M, Molina, H, Zhang, C. | | Deposit date: | 2016-05-30 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3.
J.Am.Chem.Soc., 138, 2016
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6XVK
 | | Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor bearing an acrylamide | | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | | Deposit date: | 2020-01-22 | | Release date: | 2020-05-27 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020
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6XVA
 | | Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor bearing an acrylamide | | Descriptor: | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide | | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | | Deposit date: | 2020-01-21 | | Release date: | 2020-05-27 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020
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8QE3
 | | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 31 | | Descriptor: | 3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M. | | Deposit date: | 2023-08-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.089 Å) | | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors.
J.Med.Chem., 67, 2024
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8QDY
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8QE2
 | | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 21 | | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M. | | Deposit date: | 2023-08-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.109 Å) | | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors.
J.Med.Chem., 67, 2024
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8QDZ
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8QE1
 | | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 15 | | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M. | | Deposit date: | 2023-08-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.095 Å) | | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors.
J.Med.Chem., 67, 2024
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8QE0
 | | Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 12 | | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M. | | Deposit date: | 2023-08-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors.
J.Med.Chem., 67, 2024
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8QNH
 | | Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (WO2020264398 Ex23) | | Descriptor: | 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-09-26 | | Release date: | 2023-11-22 | | Last modified: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity.
Acs Med.Chem.Lett., 14, 2023
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8QNG
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8QNI
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8QTH
 | | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 8) | | Descriptor: | 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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8QTG
 | | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 9) | | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.419 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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8QTJ
 | | Crystal structure of Cbl-b in complex with an allosteric inhibitor (compound 30) | | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.523 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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8QTK
 | | Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31) | | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.873 Å) | | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors.
J.Med.Chem., 67, 2024
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5L6O
 | | EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 3) | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 1-(4-phenylazanylquinazolin-7-yl)ethanone, Ephrin type-B receptor 3 | | Authors: | Schimpl, M, Overman, R, Kung, A, Chen, Y.-C, Ni, F, Zhu, J, Turner, M, Molina, H, Zhang, C. | | Deposit date: | 2016-05-30 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3.
J.Am.Chem.Soc., 138, 2016
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