1U7M
 
 | | Solution structure of a diiron protein model: Due Ferri(II) turn mutant | | Descriptor: | Four-helix bundle model, ZINC ION | | Authors: | Maglio, O, Nastri, F, Calhoun, J.R, Lahr, S, Pavone, V, DeGrado, W.F, Lombardi, A. | | Deposit date: | 2004-08-04 | | Release date: | 2005-03-01 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Analysis and Design of Turns in alpha-Helical Hairpins
J.Mol.Biol., 346, 2005
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1ULB
 | | APPLICATION OF CRYSTALLOGRAPHIC AND MODELING METHODS IN THE DESIGN OF PURINE NUCLEOSIDE PHOSPHORYLASE INHIBITORS | | Descriptor: | GUANINE, PURINE NUCLEOSIDE PHOSPHORYLASE, SULFATE ION | | Authors: | Ealick, S.E, Rule, S.A, Carter, D.C, Greenhough, T.J, Babu, Y.S, Cook, W.J, Habash, J, Helliwell, J.R, Stoeckler, J.D, Parksjunior, R.E, Chen, S.-F, Bugg, C.E. | | Deposit date: | 1991-11-05 | | Release date: | 1993-01-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Application of crystallographic and modeling methods in the design of purine nucleoside phosphorylase inhibitors.
Proc.Natl.Acad.Sci.USA, 88, 1991
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1ULA
 | | APPLICATION OF CRYSTALLOGRAPHIC AND MODELING METHODS IN THE DESIGN OF PURINE NUCLEOSIDE PHOSPHORYLASE INHIBITORS | | Descriptor: | PURINE NUCLEOSIDE PHOSPHORYLASE, SULFATE ION | | Authors: | Ealick, S.E, Rule, S.A, Carter, D.C, Greenhough, T.J, Babu, Y.S, Cook, W.J, Habash, J, Helliwell, J.R, Stoeckler, J.D, Parksjunior, R.E, Chen, S.-F, Bugg, C.E. | | Deposit date: | 1991-11-05 | | Release date: | 1993-01-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Application of crystallographic and modeling methods in the design of purine nucleoside phosphorylase inhibitors.
Proc.Natl.Acad.Sci.USA, 88, 1991
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8K3D
 | | Crystal structure of NRF1 DBD bound to DNA | | Descriptor: | DNA (5'-D(*GP*GP*TP*GP*CP*GP*CP*AP*TP*GP*CP*GP*CP*AP*CP*C)-3'), Nuclear respiratory factor 1 | | Authors: | Li, W.F, Liu, K, Min, J.R. | | Deposit date: | 2023-07-15 | | Release date: | 2023-12-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular mechanism of specific DNA sequence recognition by NRF1.
Nucleic Acids Res., 52, 2024
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8K4L
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8K8A
 | | Crystal structure of NFIL3 in complex with TTACGTAA DNA | | Descriptor: | DNA (5'-D(*CP*AP*TP*TP*AP*CP*GP*TP*AP*AP*TP*G)-3'), Nuclear factor interleukin-3-regulated protein | | Authors: | Min, J.R, Chen, S.Z, Liu, K. | | Deposit date: | 2023-07-29 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structural basis for specific DNA sequence recognition by the transcription factor NFIL3.
J.Biol.Chem., 300, 2024
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8K89
 | | Crystal structure of NFIL3 | | Descriptor: | Nuclear factor interleukin-3-regulated protein | | Authors: | Min, J.R, Chen, S.Z, Liu, K. | | Deposit date: | 2023-07-29 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for specific DNA sequence recognition by the transcription factor NFIL3.
J.Biol.Chem., 300, 2024
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8K8D
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8K86
 | | Crystal structure of NFIL3 in complex with TTATGTAA DNA | | Descriptor: | DNA (5'-D(*CP*AP*TP*TP*AP*TP*GP*TP*AP*AP*CP*G)-3'), DNA (5'-D(*CP*GP*TP*TP*AP*CP*AP*TP*AP*AP*TP*G)-3'), Nuclear factor interleukin-3-regulated protein | | Authors: | Min, J.R, Chen, S.Z, Liu, K. | | Deposit date: | 2023-07-28 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structural basis for specific DNA sequence recognition by the transcription factor NFIL3.
J.Biol.Chem., 300, 2024
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8K8C
 | | Crystal structure of C/EBPalpha BZIP domain bound to a high affinity DNA | | Descriptor: | CCAAT/enhancer-binding protein alpha, DNA (5'-D(*CP*AP*TP*TP*AP*CP*GP*TP*AP*AP*TP*GP*A)-3'), DNA (5'-D(*CP*AP*TP*TP*AP*CP*GP*TP*AP*AP*TP*GP*T)-3'), ... | | Authors: | Min, J.R, Chen, S.Z, Liu, K. | | Deposit date: | 2023-07-29 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structural basis for specific DNA sequence recognition by the transcription factor NFIL3.
J.Biol.Chem., 300, 2024
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8S99
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | | Descriptor: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S9A
 | | Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 | | Descriptor: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S98
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 | | Descriptor: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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6IC4
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6PI7
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6HUN
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4UWL
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SULFATE ION | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4UWK
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one, GLYCEROL, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, ... | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4UWH
 | | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | | Descriptor: | (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, SODIUM ION | | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | | Deposit date: | 2014-08-12 | | Release date: | 2014-11-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors.
J.Med.Chem., 58, 2015
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4ZPT
 | | Structure of MERS-Coronavirus Spike Receptor-binding Domain (England1 Strain) in Complex with Vaccine-Elicited Murine Neutralizing Antibody D12 (Crystal Form 1) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D12 Fab Heavy chain, D12 Fab Light chain, ... | | Authors: | Joyce, M.G, Mascola, J.R, Graham, B.S, Kwong, P.D. | | Deposit date: | 2015-05-08 | | Release date: | 2015-10-21 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.591 Å) | | Cite: | Evaluation of candidate vaccine approaches for MERS-CoV
Nat Commun, 6, 2015
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5APA
 | | Crystal structure of human aspartate beta-hydroxylase isoform a | | Descriptor: | (2S)-2-hydroxybutanedioic acid, 1,2-ETHANEDIOL, ASPARTYL/ASPARAGINYL BETA-HYDROXYLASE, ... | | Authors: | Krojer, T, Kochan, G, Pfeffer, I, McDonough, M.A, Pilka, E, Hozjan, V, Allerston, C, Muniz, J.R, Chaikuad, A, Gileadi, O, Kavanagh, K, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Oppermann, U. | | Deposit date: | 2015-09-15 | | Release date: | 2015-09-23 | | Last modified: | 2019-11-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Aspartate/asparagine-beta-hydroxylase crystal structures reveal an unexpected epidermal growth factor-like domain substrate disulfide pattern.
Nat Commun, 10, 2019
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1Z6G
 | | Crystal structure of guanylate kinase from Plasmodium falciparum | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, SULFATE ION, guanylate kinase | | Authors: | Mulichak, A.M, Lew, J, Artz, J, Choe, J, Walker, J.R, Zhao, Y, Sundstrom, M, Arrowsmith, C, Edwards, A, Bochkarev, A, Hui, R, Gao, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-03-22 | | Release date: | 2005-04-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.
Mol.Biochem.Parasitol., 151, 2007
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1Z7D
 | | Ornithine aminotransferase PY00104 from Plasmodium Yoelii | | Descriptor: | ornithine aminotransferase | | Authors: | Walker, J.R, Alam, Z, Amani, M, Lew, J, Wasney, G, Boulanger, K, Weigelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Bochkarev, A, Hui, R, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-03-24 | | Release date: | 2005-07-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.
Mol.Biochem.Parasitol., 151, 2007
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2A4A
 | | Deoxyribose-phosphate aldolase from P. yoelii | | Descriptor: | deoxyribose-phosphate aldolase | | Authors: | Walker, J.R, Amani, M, Lew, J, Wiegelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Bochkarev, A, Hui, R, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-06-28 | | Release date: | 2005-09-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.
Mol.Biochem.Parasitol., 151, 2007
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2A22
 | | Structure of Vacuolar Protein Sorting 29 from Cryptosporidium Parvum | | Descriptor: | vacuolar protein sorting 29 | | Authors: | Brokx, S, Zhao, Y, Alam, Z, Lew, J, Weigelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Bochkarev, A, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-06-21 | | Release date: | 2005-08-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.
Mol.Biochem.Parasitol., 151, 2007
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