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: | 2024-10-23 | | 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: | 2024-11-13 | | 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: | 2025-04-09 | | 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: | 2024-11-13 | | 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: | 2024-11-06 | | 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: | 2024-10-23 | | 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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9QT6
 | | Crystal structure of HPK1 T165E/S171E in complex with pyrazine carboxamide inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-[(1,3-dimethylpyrazol-4-yl)amino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Schimpl, M. | | Deposit date: | 2025-04-08 | | Release date: | 2025-05-28 | | Last modified: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Synthetic chemistry enabling the discovery and development of a series of pyrazoles as HPK1 inhibitors.
Rsc Med Chem, 16, 2025
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8OOG
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8BIK
 | | Crystal structure of human AMPK heterotrimer in complex with allosteric activator C455 | | Descriptor: | (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol, 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Schimpl, M, Mather, K.M, Boland, M.L, Rivers, E.L, Srivastava, A, Hemsley, P, Robinson, J, Wan, P.T, Hansen, J, Read, J.A, Trevaskis, J.L, Smith, D.M. | | Deposit date: | 2022-11-02 | | Release date: | 2024-05-15 | | Last modified: | 2026-03-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Direct beta 1/ beta 2 AMPK activation reduces liver steatosis but not fibrosis in a mouse model of non-alcoholic steatohepatitis
Biorxiv, 2024
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9ETQ
 | | Crystal structure of PARP1 catalytic domain bound to AZD5305 (SARUPARIB) | | Descriptor: | 5-[4-[(7-ethyl-6-oxidanylidene-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M. | | Deposit date: | 2024-03-26 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of 6-Fluoro-5-{4-[(5-fluoro-2-methyl-3-oxo-3,4-dihydroquinoxalin-6-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD9574): A CNS-Penetrant, PARP1-Selective Inhibitor.
J.Med.Chem., 67, 2024
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9QAD
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9QAC
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6GQQ
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35) | | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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9H8E
 | | Crystal structure of HPK1 T165E/S171E in complex with compound 13 | | Descriptor: | 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Schimpl, M, Pflug, A. | | Deposit date: | 2024-10-29 | | Release date: | 2025-02-19 | | Last modified: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Discovery and Optimization of Pyrazine Carboxamide AZ3246, a Selective HPK1 Inhibitor.
J.Med.Chem., 68, 2025
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9H8D
 | | Crystal structure of HPK1 T165E/S171E in complex with compound 6 | | Descriptor: | 6-(1-methylbenzimidazol-4-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Schimpl, M, Pflug, A. | | Deposit date: | 2024-10-29 | | Release date: | 2025-02-19 | | Last modified: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (1.641 Å) | | Cite: | Discovery and Optimization of Pyrazine Carboxamide AZ3246, a Selective HPK1 Inhibitor.
J.Med.Chem., 68, 2025
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9H8F
 | | Crystal structure of HPK1 T165E/S171E in complex with pyrazine carboxamide inhibitor AZ3246 (compound 24) | | Descriptor: | 1,2-ETHANEDIOL, 5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Schimpl, M, Pflug, A. | | Deposit date: | 2024-10-29 | | Release date: | 2025-02-19 | | Last modified: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (1.393 Å) | | Cite: | Discovery and Optimization of Pyrazine Carboxamide AZ3246, a Selective HPK1 Inhibitor.
J.Med.Chem., 68, 2025
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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: | 2024-10-09 | | 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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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: | 2024-11-13 | | 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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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: | 2024-05-08 | | 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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4XIF
 | | Human OGT in complex with UDP-5S-GlcNAc and substrate peptide (keratin-7) | | 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, Keratin, type II cytoskeletal 7, ... | | Authors: | Schimpl, M, van Aalten, D.M.F. | | Deposit date: | 2015-01-06 | | Release date: | 2015-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The active site of O-GlcNAc transferase imposes constraints on substrate sequence.
Nat.Struct.Mol.Biol., 22, 2015
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9ETR
 | | Crystal structure of PARP1 catalytic domain bound to AZD9574 | | Descriptor: | 6-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-03-26 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.822 Å) | | Cite: | Discovery of 6-Fluoro-5-{4-[(5-fluoro-2-methyl-3-oxo-3,4-dihydroquinoxalin-6-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD9574): A CNS-Penetrant, PARP1-Selective Inhibitor.
J.Med.Chem., 67, 2024
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9FQI
 | | E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | | Descriptor: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQJ
 | | E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12) | | Descriptor: | 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.563 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQH
 | | E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | | Descriptor: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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6T3C
 | | Crystal structure of PI3Kgamma in complex with DNA-PK inhibitor AZD7648 | | Descriptor: | 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | | Deposit date: | 2019-10-10 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
J.Med.Chem., 63, 2020
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