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6VJ3
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BU of 6vj3 by Molmil
Carbonic Anhydrase II in complex with pyrimidine-based inhibitor
分子名称: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Lomelino, C.L, McKenna, R.
登録日2020-01-14
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Inclusion of a 5-fluorouracil moiety in nitrogenous bases derivatives as human carbonic anhydrase IX and XII inhibitors produced a targeted action against MDA-MB-231 and T47D breast cancer cells.
Eur.J.Med.Chem., 190, 2020
6B4D
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BU of 6b4d by Molmil
Crystal structure of human carbonic anhydrase II in complex with a heteroaryl-pyrazole carboxylic acid derivative.
分子名称: 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Lomelino, C.L, Mahon, B.P, McKenna, R.
登録日2017-09-26
公開日2018-02-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.196 Å)
主引用文献Exploring Heteroaryl-pyrazole Carboxylic Acids as Human Carbonic Anhydrase XII Inhibitors.
ACS Med Chem Lett, 8, 2017
3SXF
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BU of 3sxf by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-89
分子名称: 1,2-ETHANEDIOL, 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1, ...
著者Larson, E.T, Merritt, E.A.
登録日2011-07-14
公開日2012-03-14
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
J.Med.Chem., 55, 2012
3SX9
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BU of 3sx9 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-132
分子名称: 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1
著者Larson, E.T, Merritt, E.A.
登録日2011-07-14
公開日2012-03-14
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
J.Med.Chem., 55, 2012
2PGF
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BU of 2pgf by Molmil
Crystal structure of adenosine deaminase from Plasmodium vivax in complex with adenosine
分子名称: ACETONITRILE, ADENOSINE, ZINC ION, ...
著者Larson, E.T, Merritt, E.A, Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
登録日2007-04-09
公開日2007-04-24
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structures of substrate- and inhibitor-bound adenosine deaminase from a human malaria parasite show a dramatic conformational change and shed light on drug selectivity.
J.Mol.Biol., 381, 2008
2PGR
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BU of 2pgr by Molmil
Crystal structure of adenosine deaminase from Plasmodium vivax in complex with pentostatin
分子名称: 2'-DEOXYCOFORMYCIN, ACETONITRILE, ZINC ION, ...
著者Larson, E.T, Merritt, E.A, Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
登録日2007-04-10
公開日2007-04-24
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structures of substrate- and inhibitor-bound adenosine deaminase from a human malaria parasite show a dramatic conformational change and shed light on drug selectivity.
J.Mol.Biol., 381, 2008
5Y2R
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BU of 5y2r by Molmil
2.5 atm CO2-pressurized human carbonic anhydrase II
分子名称: CARBON DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
著者Kim, C.U, Park, S.Y.
登録日2017-07-27
公開日2018-02-14
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Active-site solvent replenishment observed during human carbonic anhydrase II catalysis.
IUCrJ, 5, 2018
6GEN
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BU of 6gen by Molmil
Chromatin remodeller-nucleosome complex at 4.5 A resolution.
分子名称: ADENOSINE-5'-DIPHOSPHATE, Actin-like protein ARP6, BERYLLIUM TRIFLUORIDE ION, ...
著者Willhoft, O, Chua, E.Y.D, Wilkinson, M, Wigley, D.B.
登録日2018-04-27
公開日2018-10-17
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Structure and dynamics of the yeast SWR1-nucleosome complex.
Science, 362, 2018
6GEJ
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BU of 6gej by Molmil
Chromatin remodeller-nucleosome complex at 3.6 A resolution.
分子名称: ADENOSINE-5'-DIPHOSPHATE, Actin-like protein ARP6, BERYLLIUM TRIFLUORIDE ION, ...
著者Willhoft, O, Chua, E.Y.D, Wilkinson, M, Wigley, D.B.
登録日2018-04-26
公開日2018-10-17
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Structure and dynamics of the yeast SWR1-nucleosome complex.
Science, 362, 2018
3BJE
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BU of 3bje by Molmil
Crystal structure of Trypanosoma brucei nucleoside phosphorylase shows uridine phosphorylase activity
分子名称: 1-O-phosphono-alpha-D-ribofuranose, CALCIUM ION, Nucleoside phosphorylase, ...
著者Larson, E.T, Merritt, E.A, Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
登録日2007-12-03
公開日2007-12-18
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献The Crystal Structure and Activity of a Putative Trypanosomal Nucleoside Phosphorylase Reveal It to be a Homodimeric Uridine Phosphorylase
J.Mol.Biol., 396, 2010
4ZGY
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BU of 4zgy by Molmil
STRUCTURE of HUMAN ORNITHINE DECARBOXYLASE IN COMPLEX WITH A C-TERMINAL FRAGMENT OF ANTIZYME
分子名称: MAGNESIUM ION, Ornithine decarboxylase, Ornithine decarboxylase antizyme 1, ...
著者Wu, H.Y, Chan, N.L.
登録日2015-04-24
公開日2015-09-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献Structural basis of antizyme-mediated regulation of polyamine homeostasis
Proc.Natl.Acad.Sci.USA, 112, 2015
4ZGZ
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BU of 4zgz by Molmil
STRUCTURE OF HUMAN ANTIZYME INHIBITOR IN COMPLEX WITH A C-TERMINAL FRAGMENT OF ANTIZYME
分子名称: Antizyme inhibitor 1, Ornithine decarboxylase antizyme 1
著者Chen, S.F, Wu, H.Y, Chan, N.L.
登録日2015-04-24
公開日2015-09-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (5.81 Å)
主引用文献Structural basis of antizyme-mediated regulation of polyamine homeostasis
Proc.Natl.Acad.Sci.USA, 112, 2015
5ZF6
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BU of 5zf6 by Molmil
Crystal structure of the dimeric human PNPase
分子名称: Polyribonucleotide nucleotidyltransferase 1, mitochondrial
著者Yuan, H.S, Golzarroshan, B.
登録日2018-03-02
公開日2018-08-22
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.796 Å)
主引用文献Crystal structure of dimeric human PNPase reveals why disease-linked mutants suffer from low RNA import and degradation activities.
Nucleic Acids Res., 46, 2018
4M97
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BU of 4m97 by Molmil
Calcium-Dependent Protein Kinase 1 from Neospora caninum
分子名称: Calmodulin-like domain protein kinase isoenzyme gamma, related
著者Merritt, E.A.
登録日2013-08-14
公開日2013-10-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy.
Plos One, 9, 2014
1B4M
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BU of 1b4m by Molmil
NMR STRUCTURE OF APO CELLULAR RETINOL-BINDING PROTEIN II, 24 STRUCTURES
分子名称: CELLULAR RETINOL-BINDING PROTEIN II
著者Lu, J, Lin, C.-L, Tang, C, Ponder, J.W, Kao, J.L.F, Cistola, D.P, Li, E.
登録日1998-12-23
公開日1999-04-27
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献The structure and dynamics of rat apo-cellular retinol-binding protein II in solution: comparison with the X-ray structure.
J.Mol.Biol., 286, 1999
3NH2
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BU of 3nh2 by Molmil
Crystal structure of RNase T in complex with a stem DNA with a 3' overhang
分子名称: 5'-D(P*TP*TP*AP*CP*AP*AP*C)-3', Ribonuclease T
著者Hsiao, Y.-Y, Yuan, H.S.
登録日2010-06-14
公開日2011-02-16
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural basis for RNA trimming by RNase T in stable RNA 3'-end maturation
Nat.Chem.Biol., 7, 2011
3NH0
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BU of 3nh0 by Molmil
Crystal structure of RNase T in complex with a non-preferred ssDNA (AAC)
分子名称: 5'-D(*TP*TP*AP*CP*AP*AP*C)-3', Ribonuclease T
著者Hsiao, Y.-Y, Yuan, H.S.
登録日2010-06-14
公開日2011-02-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural basis for RNA trimming by RNase T in stable RNA 3'-end maturation
Nat.Chem.Biol., 7, 2011
3NGZ
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BU of 3ngz by Molmil
Crystal structure of RNase T in complex with a non-preferred ssDNA (GC) with one Mg in the active site
分子名称: 5'-D(P*GP*C)-3', COBALT (II) ION, MAGNESIUM ION, ...
著者Hsiao, Y.-Y, Yuan, H.S.
登録日2010-06-14
公開日2011-02-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural basis for RNA trimming by RNase T in stable RNA 3'-end maturation
Nat.Chem.Biol., 7, 2011
3NGY
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BU of 3ngy by Molmil
Crystal structure of RNase T (E92G mutant)
分子名称: COBALT (II) ION, Ribonuclease T, his tag sequence
著者Hsiao, Y.-Y, Yuan, H.S.
登録日2010-06-14
公開日2011-02-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.204 Å)
主引用文献Structural basis for RNA trimming by RNase T in stable RNA 3'-end maturation
Nat.Chem.Biol., 7, 2011
3NH1
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BU of 3nh1 by Molmil
Crystal structure of RNase T in complex with a preferred ssDNA (TAGG) with two Mg in the active site
分子名称: 5'-D(*TP*TP*AP*TP*AP*GP*G)-3', MAGNESIUM ION, Ribonuclease T
著者Hsiao, Y.-Y, Yuan, H.S.
登録日2010-06-14
公開日2011-02-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.107 Å)
主引用文献Structural basis for RNA trimming by RNase T in stable RNA 3'-end maturation
Nat.Chem.Biol., 7, 2011
4WG5
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BU of 4wg5 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1647
分子名称: 5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide, Calmodulin-domain protein kinase 1
著者Merritt, E.A.
登録日2014-09-17
公開日2014-10-15
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1647
to be published
4WG3
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BU of 4wg3 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1610
分子名称: 3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1
著者Merritt, E.A.
登録日2014-09-17
公開日2014-10-15
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1610
to be published
4WG4
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BU of 4wg4 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1613
分子名称: 3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1
著者Merritt, E.A.
登録日2014-09-17
公開日2014-10-15
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1613
to be published
6EBE
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BU of 6ebe by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-06
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6EEA
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BU of 6eea by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-13
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018

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