6ES0
 
 | | Crystal structure of the kinase domain of human RIPK2 in complex with the activation loop targeting inhibitor CS-R35 | | Descriptor: | 2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid, Receptor-interacting serine/threonine-protein kinase 2 | | Authors: | Pinkas, D.M, Bufton, J.C, Suebsuwong, C, Ray, S.S, Dai, B, Newman, J.A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Degterev, A, Cuny, G.D, Bullock, A.N. | | Deposit date: | 2017-10-19 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Activation loop targeting strategy for design of receptor-interacting protein kinase 2 (RIPK2) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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3E4A
 | | Human IDE-inhibitor complex at 2.6 angstrom resolution | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, ACETIC ACID, HYDROXAMATE PEPTIDE II1, ... | | Authors: | Malito, E, Leissring, M.A, Choi, S, Cuny, G.D, Tang, W.J. | | Deposit date: | 2008-08-11 | | Release date: | 2009-05-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Designed inhibitors of insulin-degrading enzyme regulate the catabolism and activity of insulin.
Plos One, 5, 2010
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2BC4
 | | Crystal structure of HLA-DM | | Descriptor: | CHLORIDE ION, HLA class II histocompatibility antigen, DM alpha chain, ... | | Authors: | Nicholson, M.J, Moradi, B, Seth, N.P, Xing, X, Cuny, G.D, Stein, R.L, Wucherpfennig, K.W. | | Deposit date: | 2005-10-18 | | Release date: | 2006-05-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Small molecules that enhance the catalytic efficiency of HLA-DM.
J.Immunol., 176, 2006
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4BGG
 | | Crystal structure of the ACVR1 kinase in complex with LDN-213844 | | Descriptor: | 1,2-ETHANEDIOL, 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine, ACTIVIN RECEPTOR TYPE-1, ... | | Authors: | Sanvitale, C, Canning, P, Cooper, C, Wang, Y, Mohedas, A.H, Choi, S, Yu, P.B, Cuny, G.D, Nowak, R, Coutandin, D, Vollmar, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-03-26 | | Release date: | 2013-04-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Structure-Activity Relationship of 3,5-Diaryl-2-Aminopyridine Alk2 Inhibitors Reveals Unaltered Binding Affinity for Fibrodysplasia Ossificans Progressiva Causing Mutants.
J.Med.Chem., 57, 2014
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3O0G
 | | Crystal Structure of Cdk5:p25 in complex with an ATP analogue | | Descriptor: | Cell division protein kinase 5, Cyclin-dependent kinase 5 activator 1, {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone | | Authors: | Mapelli, M. | | Deposit date: | 2010-07-19 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Defining Cdk5 ligand chemical space with small molecule inhibitors of Tau phosphorylation
Chem.Biol., 12, 2005
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6FU5
 | | Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18 | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 2, ~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide | | Authors: | Pinkas, D.M, Bufton, J.C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2018-02-26 | | Release date: | 2018-04-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.26 Å) | | Cite: | Small molecule inhibitors reveal an indispensable scaffolding role of RIPK2 in NOD2 signaling.
EMBO J., 37, 2018
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6S1F
 | | Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP3 | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 2, ~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide | | Authors: | Pinkas, D.M, Bufton, J.C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-06-18 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Design of 3,5-diaryl-2-aminopyridines as receptor-interacting protein kinase 2 (RIPK2) and nucleotide-binding oligomerization domain (NOD) cell signaling inhibitors
To be published
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4RV8
 | | Co-Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Cryptosporidium parvum and the inhibitor p131 | | Descriptor: | 1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-11-25 | | Release date: | 2014-12-31 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.053 Å) | | Cite: | Structure of Cryptosporidium IMP dehydrogenase bound to an inhibitor with in vivo antiparasitic activity.
Acta Crystallogr F Struct Biol Commun, 71, 2015
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3Q4U
 | | Crystal structure of the ACVR1 kinase domain in complex with LDN-193189 | | Descriptor: | 1,2-ETHANEDIOL, 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Activin receptor type-1, ... | | Authors: | Chaikuad, A, Sanvitale, C, Cooper, C.D.O, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Gileadi, O, Fedorov, O, Allerston, C.K, Krojer, T, Vollmar, M, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-24 | | Release date: | 2011-02-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013
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4IXH
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Cryptosporidium parvum | | Descriptor: | (2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide, 1,2-ETHANEDIOL, INOSINIC ACID, ... | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-01-25 | | Release date: | 2013-04-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.105 Å) | | Cite: | Optimization of Benzoxazole-Based Inhibitors of Cryptosporidium parvum Inosine 5'-Monophosphate Dehydrogenase.
J.Med.Chem., 56, 2013
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3FFS
 | | The Crystal Structure of Cryptosporidium parvum Inosine-5'-Monophosphate Dehydrogenase | | Descriptor: | Inosine-5-monophosphate dehydrogenase | | Authors: | Riera, T.V, D'Aquino, J.A, Lu, J, Petsko, G.A, Hedstrom, L. | | Deposit date: | 2008-12-04 | | Release date: | 2009-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | The structural basis of Cryptosporidium -specific IMP dehydrogenase inhibitor selectivity
J.Am.Chem.Soc., 132, 2010
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4C8B
 | | Structure of the kinase domain of human RIPK2 in complex with ponatinib | | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | | Authors: | Canning, P, Krojer, T, Bradley, A, Mahajan, P, Goubin, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2013-09-30 | | Release date: | 2013-10-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Inflammatory Signaling by NOD-RIPK2 Is Inhibited by Clinically Relevant Type II Kinase Inhibitors.
Chem. Biol., 22, 2015
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7RCT
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3KHJ
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3MTF
 | | Crystal structure of the ACVR1 kinase in complex with a 2-aminopyridine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol, Activin receptor type-1, ... | | Authors: | Chaikuad, A, Sanvitale, C, Cooper, C, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Canning, P, Krojer, T, Vollmar, M, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-04-30 | | Release date: | 2010-06-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013
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4ZQN
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the complex with IMP and the inhibitor P41 | | Descriptor: | 2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-05-10 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.
Plos One, 10, 2015
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4ZQM
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the complex with XMP and NAD | | Descriptor: | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, XANTHOSINE-5'-MONOPHOSPHATE | | Authors: | Kim, Y, Maltseva, N, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-05-10 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.
Plos One, 10, 2015
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4ZQP
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the complex with IMP and the inhibitor MAD1 | | Descriptor: | 5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine, GLYCEROL, INOSINIC ACID, ... | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-05-10 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.
Plos One, 10, 2015
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4ZQR
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis | | Descriptor: | GLYCEROL, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, PHOSPHATE ION, ... | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-05-11 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.692 Å) | | Cite: | Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.
Plos One, 10, 2015
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4ZQO
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the complex with IMP and the inhibitor Q67 | | Descriptor: | GLYCEROL, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ... | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-05-10 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.
Plos One, 10, 2015
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