5NO1
 
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5NCZ
 | | mPI3Kd IN COMPLEX WITH inh1 | | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Petersen, J. | | Deposit date: | 2017-03-06 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
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4F09
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6XN9
 | | Solution NMR structure of recifin, a cysteine-rich tyrosyl-DNA Phosphodiesterase I modulatory peptide from the marine sponge Axinella sp. | | Descriptor: | Recifin modulatory peptide | | Authors: | Schroeder, C.I, Rosengren, K.J, O'Keefe, B.R. | | Deposit date: | 2020-07-02 | | Release date: | 2021-02-10 | | Last modified: | 2024-11-06 | | Method: | SOLUTION NMR | | Cite: | Recifin A, Initial Example of the Tyr-Lock Peptide Structural Family, Is a Selective Allosteric Inhibitor of Tyrosyl-DNA Phosphodiesterase I.
J.Am.Chem.Soc., 142, 2020
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4QYR
 | | Streptomyces platensis isomigrastatin ketosynthase domain MgsE KS3 | | Descriptor: | ACETIC ACID, AT-less polyketide synthase, CHLORIDE ION, ... | | Authors: | Kim, Y, Li, H, Endres, M, Babnigg, J, Bingman, C.A, Yennamalli, R, Lohman, J.R, Ma, M, Shen, B, Phillips Jr, G.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2014-07-25 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.902 Å) | | Cite: | Structural and evolutionary relationships of "AT-less" type I polyketide synthase ketosynthases.
Proc.Natl.Acad.Sci.USA, 112, 2015
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8E18
 | | Crystal structure of apo TnmK1 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Secreted hydrolase | | Authors: | Liu, Y.-C, Gui, C, Shen, B. | | Deposit date: | 2022-08-10 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Intramolecular C-C Bond Formation Links Anthraquinone and Enediyne Scaffolds in Tiancimycin Biosynthesis.
J.Am.Chem.Soc., 144, 2022
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8E19
 | | Crystal structure of TnmK1 complexed with TNM H | | Descriptor: | (1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, SUCCINIC ACID, ... | | Authors: | Liu, Y.-C, Gui, C, Shen, B. | | Deposit date: | 2022-08-10 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Intramolecular C-C Bond Formation Links Anthraquinone and Enediyne Scaffolds in Tiancimycin Biosynthesis.
J.Am.Chem.Soc., 144, 2022
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5NCY
 | | mPI3Kd IN COMPLEX WITH inh1 | | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | | Authors: | Petersen, J. | | Deposit date: | 2017-03-06 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
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4FK6
 | | JAK1 kinase (JH1 domain) in complex with compound 72 | | Descriptor: | N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Steffek, M. | | Deposit date: | 2012-06-12 | | Release date: | 2012-11-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2.
Bioorg.Med.Chem.Lett., 22, 2012
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5MMA
 | | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ379 (compound 5'g) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | | Authors: | Maskell, D.P, Pye, V.E, Cherepanov, P. | | Deposit date: | 2016-12-09 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
J. Med. Chem., 60, 2017
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4GFM
 | | JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | | Descriptor: | 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2012-08-03 | | Release date: | 2013-06-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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3EXM
 | | Crystal structure of the phosphatase SC4828 with the non-hydrolyzable nucleotide GPCP | | Descriptor: | CALCIUM ION, GLYCEROL, PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER, ... | | Authors: | Singer, A.U, Xu, X, Zheng, H, Joachimiak, A, Edwards, A.M, Savchenko, A, Yakunin, A.F, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-10-16 | | Release date: | 2008-12-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure and mechanism of a new family of prokaryotic nucleoside diphosphatases.
To be Published
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6Z6A
 | | Keap1 macrocycle complex | | Descriptor: | (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Johansson, P. | | Deposit date: | 2020-05-28 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Mining Natural Products for Macrocycles to Drug Difficult Targets.
J.Med.Chem., 64, 2021
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4E4N
 | | JAK1 kinase (JH1 domain) in complex with compound 49 | | Descriptor: | Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate | | Authors: | Eigenbrot, C. | | Deposit date: | 2012-03-13 | | Release date: | 2012-05-30 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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8PI9
 | | DNA binding domain of HNF-1A bound to P2-HNF4A promoter DNA variant (P2 -181G>A) | | Descriptor: | Chains: E, Chains: F, Hepatocyte nuclear factor 1-alpha | | Authors: | Kind, L, Myllykoski, M, Raasakka, A, Kursula, P. | | Deposit date: | 2023-06-21 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular mechanism of HNF-1A-mediated HNF4A gene regulation and promoter-driven HNF4A-MODY diabetes.
JCI Insight, 9, 2024
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4TX9
 | | Crystal structure of HisAp from Streptomyces sviceus with degraded ProFAR | | Descriptor: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Phosphoribosyl isomerase A, SULFATE ION | | Authors: | Michalska, K, Verduzco-Castro, E.A, Endres, M, Barona-Gomez, F, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-07-02 | | Release date: | 2014-08-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Co-occurrence of analogous enzymes determines evolution of a novel ( beta alpha )8-isomerase sub-family after non-conserved mutations in flexible loop.
Biochem. J., 473, 2016
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8PI7
 | | DNA binding domain of HNF-1A bound to P2-HNF4A promoter DNA variant (P2 -169C>T) | | Descriptor: | CHLORIDE ION, Chains: E, Chains: F, ... | | Authors: | Kind, L, Myllykoski, M, Raasakka, A, Kursula, P. | | Deposit date: | 2023-06-21 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Molecular mechanism of HNF-1A-mediated HNF4A gene regulation and promoter-driven HNF4A-MODY diabetes.
JCI Insight, 9, 2024
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8PI8
 | | DNA binding domain of HNF-1A bound to P2-HNF4A promoter DNA | | Descriptor: | Chains: E, Chains: F, GLYCEROL, ... | | Authors: | Kind, L, Myllykoski, M, Raasakka, A, Kursula, P. | | Deposit date: | 2023-06-21 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular mechanism of HNF-1A-mediated HNF4A gene regulation and promoter-driven HNF4A-MODY diabetes.
JCI Insight, 9, 2024
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8PIA
 | | DNA binding domain of HNF-1A bound to P2-HNF4A promoter DNA variant (P2 -181G>T) | | Descriptor: | Chains: E, Chains: F, GLYCEROL, ... | | Authors: | Kind, L, Myllykoski, M, Raasakka, A, Kursula, P. | | Deposit date: | 2023-06-21 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular mechanism of HNF-1A-mediated HNF4A gene regulation and promoter-driven HNF4A-MODY diabetes.
JCI Insight, 9, 2024
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6NZ4
 | | YcjX-GDP (type I) | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, YcjX Stress Protein | | Authors: | Lee, S, Tsai, J, Tsai, F.T. | | Deposit date: | 2019-02-12 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal Structure of the YcjX Stress Protein Reveals a Ras-Like GTP-Binding Protein.
J.Mol.Biol., 431, 2019
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4EHZ
 | | The Jak1 kinase domain in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | | Authors: | Lupardus, P.J, Steffek, M. | | Deposit date: | 2012-04-04 | | Release date: | 2012-07-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
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5MMB
 | | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ434 (compound 6p) | | Descriptor: | DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), GLYCEROL, ... | | Authors: | Maskell, D.P, Pye, V.E, Cherepanov, P. | | Deposit date: | 2016-12-09 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
J. Med. Chem., 60, 2017
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6WN5
 | | 1.52 Angstrom Resolution Crystal Structure of Transcriptional Regulator HdfR from Klebsiella pneumoniae | | Descriptor: | CHLORIDE ION, Transcriptional regulator HdfR | | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-04-22 | | Release date: | 2020-05-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae.
Microbiol Resour Announc, 12, 2023
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6WN8
 | | 2.70 Angstrom Resolution Crystal Structure of Uracil Phosphoribosyl Transferase from Klebsiella pneumoniae | | Descriptor: | CHLORIDE ION, SULFATE ION, Uracil phosphoribosyltransferase, ... | | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-04-22 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae.
Microbiol Resour Announc, 12, 2023
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4GFO
 | | TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | | Descriptor: | 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2012-08-03 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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