2R9S
 
 | | c-Jun N-terminal Kinase 3 with 3,5-Disubstituted Quinoline inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 10, N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide, ... | | Authors: | Habel, J. | | Deposit date: | 2007-09-13 | | Release date: | 2007-10-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 3,5-Disubstituted quinolines as novel c-Jun N-terminal kinase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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3NNW
 | | Crystal structure of P38 alpha in complex with DP802 | | Descriptor: | 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide, Mitogen-activated protein kinase 14 | | Authors: | Abendroth, J. | | Deposit date: | 2010-06-24 | | Release date: | 2010-09-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region
Bioorg.Med.Chem.Lett., 20, 2010
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3NNX
 | | Crystal structure of phosphorylated P38 alpha in complex with DP802 | | Descriptor: | 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide, Mitogen-activated protein kinase 14 | | Authors: | Abendroth, J. | | Deposit date: | 2010-06-24 | | Release date: | 2010-09-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region
Bioorg.Med.Chem.Lett., 20, 2010
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3NNV
 | | Crystal structure of P38 alpha in complex with DP437 | | Descriptor: | 1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea, Mitogen-activated protein kinase 14 | | Authors: | Abendroth, J. | | Deposit date: | 2010-06-24 | | Release date: | 2010-09-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region
Bioorg.Med.Chem.Lett., 20, 2010
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3NNU
 | | Crystal structure of P38 alpha in complex with DP1376 | | Descriptor: | 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide, Mitogen-activated protein kinase 14 | | Authors: | Abendroth, J. | | Deposit date: | 2010-06-24 | | Release date: | 2010-09-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region
Bioorg.Med.Chem.Lett., 20, 2010
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6MOM
 | | Crystal structure of human Interleukin-1 receptor associated Kinase 4 (IRAK 4, CID 100300) in complex with compound NCC00371481 (BSI 107591) | | Descriptor: | 1,2-ETHANEDIOL, 6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine, Interleukin-1 receptor-associated kinase 4 | | Authors: | Abendroth, J, Mayclin, S.J, Lorimer, D.D, Starczynowski, D, Hoyt, S, Tawa, G, Thomas, C. | | Deposit date: | 2018-10-04 | | Release date: | 2019-10-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Overcoming adaptive therapy resistance in AML by targeting immune response pathways.
Sci Transl Med, 11, 2019
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1MC8
 | | Crystal Structure of Flap Endonuclease-1 R42E mutant from Pyrococcus horikoshii | | Descriptor: | Flap Endonuclease-1 | | Authors: | Matsui, E, Musti, K.V, Abe, J, Yamazaki, K, Matsui, I, Harata, K. | | Deposit date: | 2002-08-06 | | Release date: | 2002-10-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Molecular Structure and Novel DNA Binding Sites Located in Loops of Flap Endonuclease-1 from Pyrococcus horikoshii
J.BIOL.CHEM., 277, 2002
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5YZ8
 | | Crystal Structure of N-terminal C1 domain of KaiC | | Descriptor: | CHLORIDE ION, Circadian Clock Protein Kinase KaiC, MAGNESIUM ION, ... | | Authors: | Mukaiyama, A, Furuike, Y, Abe, J, Akiyama, S. | | Deposit date: | 2017-12-13 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Conformational rearrangements of the C1 ring in KaiC measure the timing of assembly with KaiB.
Sci Rep, 8, 2018
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7T27
 | | Structure of phage FBB1 anti-CBASS nuclease Acb1-3'3'-cGAMP complex in post reaction state | | Descriptor: | Acb1, SULFATE ION, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid | | Authors: | Hobbs, S.J, Wein, T, Lu, A, Morehouse, B.R, Schnabel, J, Sorek, R, Kranzusch, P.J. | | Deposit date: | 2021-12-03 | | Release date: | 2022-04-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Phage anti-CBASS and anti-Pycsar nucleases subvert bacterial immunity.
Nature, 605, 2022
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7T28
 | | Structure of phage Bsp38 anti-Pycsar nuclease Apyc1 in apo state | | Descriptor: | Putative metal-dependent hydrolase, ZINC ION | | Authors: | Hobbs, S.J, Wein, T, Lu, A, Morehouse, B.R, Schnabel, J, Sorek, R, Kranzusch, P.J. | | Deposit date: | 2021-12-03 | | Release date: | 2022-04-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Phage anti-CBASS and anti-Pycsar nucleases subvert bacterial immunity.
Nature, 605, 2022
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7T26
 | | Structure of phage FBB1 anti-CBASS nuclease Acb1 in apo state | | Descriptor: | Acb1 | | Authors: | Hobbs, S.J, Wein, T, Lu, A, Morehouse, B.R, Schnabel, J, Sorek, R, Kranzusch, P.J. | | Deposit date: | 2021-12-03 | | Release date: | 2022-04-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Phage anti-CBASS and anti-Pycsar nucleases subvert bacterial immunity.
Nature, 605, 2022
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8CGO
 | | Structure of human butyrylcholinesterase in complex with N-{[2-(benzyloxy)-3-methoxyphenyl]methyl}-N-[3-(2-fluorophenyl)propyl]cyclobutanamine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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: | Brazzolotto, X, Pidany, F, Korabecny, J, Cahlikova, L, Nachon, F. | | Deposit date: | 2023-02-06 | | Release date: | 2023-06-14 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Highly selective butyrylcholinesterase inhibitors related to Amaryllidaceae alkaloids - Design, synthesis, and biological evaluation.
Eur.J.Med.Chem., 252, 2023
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8PQE
 | | c-KIT kinase domain in complex with avapritinib derivative 11 | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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4TMD
 | | X-ray structure of Putative uncharacterized protein (Rv0999 ortholog) from Mycobacterium smegmatis | | Descriptor: | IODIDE ION, Uncharacterized protein | | Authors: | Horanyi, P.S, Dranow, D.M, Abendroth, J, Lorimer, D, Edwards, T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2014-06-01 | | Release date: | 2014-07-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structure of Putative uncharacterized protein (Rv0999 ortholog) from Mycobacterium smegmatis
To Be Published
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8PQB
 | | c-KIT kinase domain in complex with avapritinib derivative 8 | | Descriptor: | (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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4TWR
 | | Structure of UDP-glucose 4-epimerase from Brucella abortus | | Descriptor: | NAD binding site:NAD-dependent epimerase/dehydratase:UDP-glucose 4-epimerase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | | Authors: | Horanyi, P.S, Abendroth, J, Lorimer, D, Edwards, T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2014-07-01 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of UDP-glucose 4-epimerase from Brucella melitensis
To Be Published
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7RBX
 | | Crystal structure of isocitrate lyase and phosphorylmutase:isocitrate lyase from Brucella melitensis biovar Abortus 2308 bound to itaconic acid | | Descriptor: | 1,2-ETHANEDIOL, 2-methylidenebutanedioic acid, Isocitrase, ... | | Authors: | Seattle Structural Genomics Center for Infectious Disease, Edwards, T.E, Abendroth, J, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2021-07-06 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Aconitate decarboxylase 1 participates in the control of pulmonary Brucella infection in mice.
Plos Pathog., 17, 2021
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4ANE
 | | R80N MUTANT OF NUCLEOSIDE DIPHOSPHATE KINASE FROM MYCOBACTERIUM TUBERCULOSIS | | Descriptor: | CITRIC ACID, NUCLEOSIDE DIPHOSPHATE KINASE | | Authors: | Georgescauld, F, Moynie, L, Habersetzer, J, Lascu, I, Dautant, A. | | Deposit date: | 2012-03-16 | | Release date: | 2013-03-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of Mycobacterium Tuberculosis Nucleoside Diphosphate Kinase R80N Mutant in Complex with Citrate
Acta Crystallogr.,Sect.D, 70, 2014
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1XRG
 | | Conserved hypothetical protein from Clostridium thermocellum Cth-2968 | | Descriptor: | Putative translation initiation inhibitor, yjgF family, UNKNOWN ATOM OR ION | | Authors: | Zhao, M, Chang, J, Habel, J, Kataeva, I, Xu, H, Chen, L, Lee, D, Nguyen, J, Chang, S.-H, Horanyi, P, Florence, Q, Zhou, W, Tempel, W, Lin, D, Zhang, H, Arendall III, W.B, Ljundahl, L, Liu, Z.-J, Rose, J, Richardson, J.S, Richardson, D.C, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-10-14 | | Release date: | 2004-12-14 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Conserved hypothetical protein from Clostridium thermocellum Cth-2968
To be published
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1XMA
 | | Structure of a transcriptional regulator from Clostridium thermocellum Cth-833 | | Descriptor: | MERCURY (II) ION, Predicted transcriptional regulator, UNKNOWN ATOM OR ION | | Authors: | Yang, H, Chen, L, Lee, D, Habel, J, Nguyen, J, Chang, S.-H, Kataeva, I, Xu, H, Chang, J, Zhao, M, Horanyi, P, Florence, Q, Zhou, W, Tempel, W, Lin, D, Praissman, J, Zhang, H, Arendall III, W.B, Richardson, J.S, Richardson, D.C, Ljungdahl, L, Liu, Z.-J, Rose, J.P, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-10-01 | | Release date: | 2004-12-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | Structure of a transcriptional regulator from Clostridium thermocellum Cth-833
To be published
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1YBX
 | | Conserved hypothetical protein Cth-383 from Clostridium thermocellum | | Descriptor: | Conserved hypothetical protein, UNKNOWN ATOM OR ION | | Authors: | Tempel, W, Chang, J, Zhao, M, Habel, J, Kataeva, I, Xu, H, Chen, L, Lee, D, Nguyen, J, Chang, S.-H, Horanyi, P, Florence, Q, Zhou, W, Lin, D, Zhang, H, Ljundahl, L, Liu, Z.-J, Rose, J, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-12-21 | | Release date: | 2005-02-01 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Conserved hypothetical protein Cth-383 from Clostridium thermocellum
To be published
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4XUX
 | | Structure of ampC bound to RPX-7009 at 1.75 A | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, Beta-lactamase, ... | | Authors: | Clifton, M.C, Abendroth, J. | | Deposit date: | 2015-01-26 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of a Cyclic Boronic Acid beta-Lactamase Inhibitor (RPX7009) with Utility vs Class A Serine Carbapenemases.
J.Med.Chem., 58, 2015
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1YBY
 | | Conserved hypothetical protein Cth-95 from Clostridium thermocellum | | Descriptor: | Translation elongation factor P, UNKNOWN ATOM OR ION | | Authors: | Zhao, M, Zhou, W, Chang, J, Habel, J, Kataeva, I, Xu, H, Chen, L, Lee, D, Nguyen, J, Chang, S.-H, Horanyi, P, Florence, Q, Tempel, W, Lin, D, Zhang, H, Ljundahl, L, Liu, Z.-J, Rose, J, Wang, B.-C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2004-12-21 | | Release date: | 2005-02-01 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Conserved hypothetical protein Cth-95 from Clostridium thermocellum
To be published
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7UP4
 | | Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal) | | Descriptor: | (5M)-5-(2,5-dichloropyrimidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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7UP6
 | | Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | | Descriptor: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 | | Authors: | Yano, J.K, Abendroth, J, Hall, A. | | Deposit date: | 2022-04-14 | | Release date: | 2022-08-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Acs Med.Chem.Lett., 13, 2022
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