2P3C
 
 | | Crystal Structure of the subtype F wild type HIV protease complexed with TL-3 inhibitor | | Descriptor: | ACETIC ACID, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, protease | | Authors: | Sanches, M, Krauchenco, S, Martins, N.H, Gustchina, A, Wlodawer, A, Polikarpov, I. | | Deposit date: | 2007-03-08 | | Release date: | 2007-04-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Characterization of B and non-B Subtypes of HIV-Protease: Insights into the Natural Susceptibility to Drug Resistance Development.
J.Mol.Biol., 369, 2007
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3TDC
 | | Crystal Structure of Human Acetyl-CoA carboxylase 2 | | Descriptor: | 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea, Acetyl-CoA carboxylase 2 variant | | Authors: | Dougan, D.R, Mol, C.D. | | Deposit date: | 2011-08-10 | | Release date: | 2011-10-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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5DNC
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2P3D
 | | Crystal Structure of the multi-drug resistant mutant subtype F HIV protease complexed with TL-3 inhibitor | | Descriptor: | Pol protein, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | | Authors: | Sanches, M, Krauchenco, S, Martins, N.H, Gustchina, A, Wlodawer, A, Polikarpov, I. | | Deposit date: | 2007-03-08 | | Release date: | 2007-04-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Characterization of B and non-B Subtypes of HIV-Protease: Insights into the Natural Susceptibility to Drug Resistance Development.
J.Mol.Biol., 369, 2007
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3UIX
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2P3A
 | | Crystal Structure of the multi-drug resistant mutant subtype B HIV protease complexed with TL-3 inhibitor | | Descriptor: | benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, protease | | Authors: | Sanches, M, Krauchenco, S, Martins, N.H, Gustchina, A, Wlodawer, A, Polikarpov, I. | | Deposit date: | 2007-03-08 | | Release date: | 2007-04-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Characterization of B and non-B Subtypes of HIV-Protease: Insights into the Natural Susceptibility to Drug Resistance Development.
J.Mol.Biol., 369, 2007
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3UMX
 | | Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indol-3-yl)methylene]-7-(azepan-1-ylmethyl)-6-hydroxybenzofuran-3(2H)-one | | Descriptor: | (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one, Proto-oncogene serine/threonine-protein kinase pim-1, SULFATE ION | | Authors: | Parker, L.J, Handa, N, Yokoyama, S. | | Deposit date: | 2011-11-15 | | Release date: | 2012-08-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor
Acta Crystallogr.,Sect.F, 68, 2012
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2YV6
 | | Crystal structure of human Bcl-2 family protein Bak | | Descriptor: | Bcl-2 homologous antagonist/killer, SULFATE ION | | Authors: | Wang, H, Kishishita, S, Murayama, K, Takemoto, C, Terada, T, Shirouzu, M, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-04-09 | | Release date: | 2008-04-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel dimerization mode of the human Bcl-2 family protein Bak, a mitochondrial apoptosis regulator.
J.Struct.Biol., 166, 2009
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2Z8F
 | | The galacto-N-biose-/lacto-N-biose I-binding protein (GL-BP) of the ABC transporter from Bifidobacterium longum in complex with lacto-N-tetraose | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Galacto-N-biose/lacto-N-biose I transporter substrate-binding protein, SODIUM ION, ... | | Authors: | Suzuki, R, Wada, J, Katayama, T, Fushinobu, S. | | Deposit date: | 2007-09-05 | | Release date: | 2008-03-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural and thermodynamic analyses of solute-binding Protein from Bifidobacterium longum specific for core 1 disaccharide and lacto-N-biose I.
J.Biol.Chem., 283, 2008
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5Y6Q
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7BAY
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4YPD
 | | Crystal Structure of DAPK1 catalytic domain in complex with the hinge binding fragment 4-methylpyridazine | | Descriptor: | 4-methylpyridazine, CHLORIDE ION, Death-associated protein kinase 1, ... | | Authors: | Grum-Tokars, V.L, Minasov, G, Roy, S.M, Anderson, W.F, Watterson, D.M. | | Deposit date: | 2015-03-12 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of DAPK1 catalytic domain in complex with hinge binding fragments
To Be Published
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5H09
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate | | Descriptor: | Tyrosine-protein kinase HCK, ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.945 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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5GHL
 | | Crystal structure Analysis of the starch-binding domain of glucoamylase from Aspergillus niger | | Descriptor: | GLYCEROL, Glucoamylase, SULFATE ION | | Authors: | Miyake, H, Suyama, Y, Muraki, N, Kusunoki, M, Tanaka, A. | | Deposit date: | 2016-06-20 | | Release date: | 2017-10-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the starch-binding domain of glucoamylase from Aspergillus niger.
Acta Crystallogr.,Sect.F, 73, 2017
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5H0B
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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2Z8E
 | | The galacto-N-biose-/lacto-N-biose I-binding protein (GL-BP) of the ABC transporter from Bifidobacterium longum in complex with galacto-N-biose | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Galacto-N-biose/lacto-N-biose I transporter substrate-binding protein, ZINC ION, ... | | Authors: | Suzuki, R, Wada, J, Katayama, T, Fushinobu, S. | | Deposit date: | 2007-09-05 | | Release date: | 2008-03-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural and thermodynamic analyses of solute-binding Protein from Bifidobacterium longum specific for core 1 disaccharide and lacto-N-biose I.
J.Biol.Chem., 283, 2008
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7C7V
 | | Vitamin D3 receptor/lithochoric acid derivative complex | | Descriptor: | (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, FORMIC ACID, Mediator of RNA polymerase II transcription subunit 1, ... | | Authors: | Masuno, H, Numoto, N, Kagechika, H, Ito, N. | | Deposit date: | 2020-05-26 | | Release date: | 2021-01-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Lithocholic Acid Derivatives as Potent Vitamin D Receptor Agonists.
J.Med.Chem., 64, 2021
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5H0H
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,N,4-trimethylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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5H0E
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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7C7W
 | | Vitamin D3 receptor/lithochoric acid derivative complex | | Descriptor: | (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, FORMIC ACID, Mediator of RNA polymerase II transcription subunit 1, ... | | Authors: | Masuno, H, Numoto, N, Kagechika, H, Ito, N. | | Deposit date: | 2020-05-26 | | Release date: | 2021-01-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Lithocholic Acid Derivatives as Potent Vitamin D Receptor Agonists.
J.Med.Chem., 64, 2021
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5H0G
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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6KIQ
 | | Complex of yeast cytoplasmic dynein MTBD-High and MT with DTT | | Descriptor: | Alpha tubulin, Dynein heavy chain, cytoplasmic, ... | | Authors: | Komori, Y, Nishida, N, Shimada, I, Kikkawa, M. | | Deposit date: | 2019-07-19 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.62 Å) | | Cite: | Structural basis for two-way communication between dynein and microtubules.
Nat Commun, 11, 2020
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7C3G
 | | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134 | | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type-1, SULFATE ION, ... | | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | | Deposit date: | 2020-05-12 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Novel bicyclic pyrazoles as potent ALK2 (R206H) inhibitors for the treatment of fibrodysplasia ossificans progressiva.
Bioorg.Med.Chem.Lett., 38, 2021
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4YO4
 | | Crystal Structure of DAPK1 catalytic domain in complex with the hinge binding fragment phthalazine | | Descriptor: | ACETATE ION, CHLORIDE ION, Death-associated protein kinase 1, ... | | Authors: | Grum-Tokars, V.L, Roy, S.M, Minasov, G, Anderson, W.F, Watterson, D.M. | | Deposit date: | 2015-03-11 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of DAPK1 catalytic domain in complex with hinge binding fragments
To Be Published
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6KIO
 | | Complex of yeast cytoplasmic dynein MTBD-High and MT without DTT | | Descriptor: | Dynein heavy chain, cytoplasmic, Tubulin alpha-1A chain, ... | | Authors: | Komori, Y, Nishida, N, Shimada, I, Kikkawa, M. | | Deposit date: | 2019-07-19 | | Release date: | 2020-03-04 | | Last modified: | 2020-03-11 | | Method: | ELECTRON MICROSCOPY (3.94 Å) | | Cite: | Structural basis for two-way communication between dynein and microtubules.
Nat Commun, 11, 2020
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