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5KHH
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BU of 5khh by Molmil
HCN2 CNBD in complex with inosine-3', 5'-cyclic monophosphate (cIMP)
分子名称: Inosine-3',5'-cyclic monophosphate, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2
著者Ng, L.C.T, Putrenko, I, Baronas, V, Van Petegem, F, Accili, E.A.
登録日2016-06-14
公開日2016-09-14
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Cyclic Purine and Pyrimidine Nucleotides Bind to the HCN2 Ion Channel and Variably Promote C-Terminal Domain Interactions and Opening.
Structure, 24, 2016
8DG6
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BU of 8dg6 by Molmil
Scaffold Hopping via Ring Opening Enables Identification of Acyclic Compounds as New Complement Factor D Inhibitors
分子名称: 1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide, Complement factor D
著者Raman, K, Babu, Y.S.
登録日2022-06-23
公開日2022-11-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.986 Å)
主引用文献Scaffold hopping via ring opening enables identification of acyclic compounds as new complement Factor D inhibitors.
Bioorg.Med.Chem., 74, 2022
5KGD
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BU of 5kgd by Molmil
Crystal structure of PIM1 with inhibitor: 2-pyridin-3-yl-1~{H}-benzimidazole
分子名称: 1,2-ETHANEDIOL, 2-pyridin-3-yl-1~{H}-benzimidazole, SULFATE ION, ...
著者Ferguson, A.D.
登録日2016-06-13
公開日2017-08-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Structure of PIM1 in complex with inhibitor
To Be Published
8D95
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BU of 8d95 by Molmil
Scaffold Hopping via Ring Opening Enables Identification of Acyclic Compounds as New Complement Factor D Inhibitors
分子名称: Complement factor D, N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide
著者Raman, K, Babu, Y.S.
登録日2022-06-09
公開日2022-11-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.166 Å)
主引用文献Scaffold hopping via ring opening enables identification of acyclic compounds as new complement Factor D inhibitors.
Bioorg.Med.Chem., 74, 2022
7Q8B
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BU of 7q8b by Molmil
Leishmania major actin filament in ADP-Pi state
分子名称: ADENOSINE-5'-DIPHOSPHATE, Actin, MAGNESIUM ION, ...
著者Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T.
登録日2021-11-11
公開日2022-05-18
最終更新日2022-06-29
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite.
Nat Commun, 13, 2022
8DCT
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BU of 8dct by Molmil
Lysozyme cluster 3 dual apo structure
分子名称: 2-acetamido-2-deoxy-alpha-D-glucopyranose, BENZAMIDINE, CHLORIDE ION, ...
著者Soares, A.S, Yamada, Y, Jakoncic, J, Schneider, D.K, Bernstein, H.J.
登録日2022-06-17
公開日2022-08-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Serial crystallography with multi-stage merging of thousands of images.
Acta Crystallogr.,Sect.F, 78, 2022
7Q8C
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BU of 7q8c by Molmil
Leishmania major actin filament in ADP-state
分子名称: ADENOSINE-5'-DIPHOSPHATE, Actin, MAGNESIUM ION
著者Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T.
登録日2021-11-11
公開日2022-05-18
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (2.72 Å)
主引用文献Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite.
Nat Commun, 13, 2022
8SAM
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BU of 8sam by Molmil
Crystal structure of class III lanthipeptide synthetase LP-GS-ThurKC in complex with ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, Class III lanthipeptide, ...
著者Hernandez Garcia, A, Nair, S.K.
登録日2023-04-01
公開日2023-10-11
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure and Function of a Class III Metal-Independent Lanthipeptide Synthetase.
Acs Cent.Sci., 9, 2023
8DCW
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BU of 8dcw by Molmil
Lysozyme cluster 0062 (NAG and benzamidine ligands)
分子名称: 2-acetamido-2-deoxy-alpha-D-glucopyranose, BENZAMIDINE, CHLORIDE ION, ...
著者Soares, A.S, Yamada, Y, Jakoncic, J, Schneider, D.K, Bernstein, H.J.
登録日2022-06-17
公開日2022-08-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Serial crystallography with multi-stage merging of thousands of images.
Acta Crystallogr.,Sect.F, 78, 2022
5JOL
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BU of 5jol by Molmil
Calcium-free EF-hand domain of L-plastin
分子名称: Plastin-2
著者Ishida, H, Jensen, K.V, Woodman, A.G, Hyndman, M.E, Vogel, H.J.
登録日2016-05-02
公開日2017-04-19
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献The Calcium-Dependent Switch Helix of L-Plastin Regulates Actin Bundling.
Sci Rep, 7, 2017
8SAP
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BU of 8sap by Molmil
Crystal structure of class III lanthipeptide synthetase ThurKC
分子名称: Class III lanthionine synthetase LanKC
著者Hernandez Garcia, A, Nair, S.K.
登録日2023-04-01
公開日2023-10-11
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Structure and Function of a Class III Metal-Independent Lanthipeptide Synthetase.
Acs Cent.Sci., 9, 2023
8DL4
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BU of 8dl4 by Molmil
S. CEREVISIAE CYP51 COMPLEXED WITH Courmarin-containing INHIBITOR
分子名称: 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide, Lanosterol 14-alpha demethylase, PENTAETHYLENE GLYCOL, ...
著者Ruma, Y.N, Keniya, M.V, Tyndall, J.D, Monk, B.C.
登録日2022-07-06
公開日2022-08-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献S. CEREVISIAE CYP51 COMPLEXED WITH Courmarin-containing INHIBITOR
To Be Published
8DCU
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BU of 8dcu by Molmil
Lysozyme cluster 0028 (benzamidine ligand)
分子名称: 2-acetamido-2-deoxy-alpha-D-glucopyranose, BENZAMIDINE, CHLORIDE ION, ...
著者Soares, A.S, Yamada, Y, Jakoncic, J, Schneider, D.K, Bernstein, H.J.
登録日2022-06-17
公開日2022-08-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Serial crystallography with multi-stage merging of thousands of images.
Acta Crystallogr.,Sect.F, 78, 2022
8SAO
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BU of 8sao by Molmil
Crystal structure of class III lanthipeptide synthetase ThurKC in complex with ThurA1 leader peptide
分子名称: Class III lanthionine synthetase LanKC, Class III lanthipeptide
著者Hernandez Garcia, A, Nair, S.K.
登録日2023-04-01
公開日2023-11-01
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.502 Å)
主引用文献Structure and Function of a Class III Metal-Independent Lanthipeptide Synthetase.
Acs Cent.Sci., 9, 2023
8QLR
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BU of 8qlr by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR24
分子名称: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
著者Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
登録日2023-09-20
公開日2023-11-08
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
7QGF
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BU of 7qgf by Molmil
Cubic Insulin SAD phasing at 14.2 keV
分子名称: Insulin A chain, Insulin B chain
著者Nanao, M.H, Basu, S.
登録日2021-12-08
公開日2022-06-01
実験手法X-RAY DIFFRACTION (1.203 Å)
主引用文献ID23-2: an automated and high-performance microfocus beamline for macromolecular crystallography at the ESRF.
J.Synchrotron Radiat., 29, 2022
8QLS
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BU of 8qls by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR26
分子名称: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
著者Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
登録日2023-09-20
公開日2023-11-08
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
8QLT
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BU of 8qlt by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR30
分子名称: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
著者Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
登録日2023-09-20
公開日2023-11-08
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
8QLQ
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BU of 8qlq by Molmil
Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310
分子名称: 1,2-ETHANEDIOL, Serine/threonine-protein kinase 24, macrocyclic inhibitor
著者Balourdas, D.I, Amrhein, J.A, Hanke, T, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
登録日2023-09-20
公開日2023-11-08
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3.
J.Med.Chem., 67, 2024
5KL6
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BU of 5kl6 by Molmil
Wilms Tumor Protein (WT1) Q369R ZnF2-4 in complex with DNA
分子名称: DNA (5'-D(*AP*GP*CP*GP*TP*GP*GP*GP*GP*GP*T)-3'), DNA (5'-D(*TP*AP*CP*CP*CP*CP*CP*AP*CP*GP*C)-3'), Wilms tumor protein, ...
著者Hashimoto, H, Cheng, X.
登録日2016-06-23
公開日2016-09-14
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.641 Å)
主引用文献Denys-Drash syndrome associated WT1 glutamine 369 mutants have altered sequence-preferences and altered responses to epigenetic modifications.
Nucleic Acids Res., 44, 2016
5H8T
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BU of 5h8t by Molmil
Crystal structure of human cellular retinol binding protein 1 in complex with all-trans-retinol
分子名称: RETINOL, Retinol-binding protein 1
著者Golczak, M, Arne, J.M, Silvaroli, J.A, Kiser, P.D, Banerjee, S.
登録日2015-12-23
公開日2016-03-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures.
J.Biol.Chem., 291, 2016
7QHR
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BU of 7qhr by Molmil
Unexpected imidazole coordination to dirhodium tetraacetate complex in a protein environment: insights from X-ray crystallography and quantum chemistry
分子名称: Ribonuclease pancreatic, cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, ...
著者Loreto, D, Merlino, A.
登録日2021-12-13
公開日2022-06-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Unexpected Imidazole Coordination to the Dirhodium Center in a Protein Environment: Insights from X-ray Crystallography and Quantum Chemistry.
Inorg.Chem., 61, 2022
8DCV
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BU of 8dcv by Molmil
Lysozyme cluster 0043, NAG ligand
分子名称: 2-acetamido-2-deoxy-alpha-D-glucopyranose, BENZAMIDINE, CHLORIDE ION, ...
著者Soares, A.S, Yamada, Y, Jakoncic, J, Schneider, D.K, Bernstein, H.J.
登録日2022-06-17
公開日2022-08-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Serial crystallography with multi-stage merging of thousands of images.
Acta Crystallogr.,Sect.F, 78, 2022
7QEU
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BU of 7qeu by Molmil
human Connexin 26 at 55mmHg PCO2, pH7.4: two masked subunits, class B
分子名称: DODECYL-BETA-D-MALTOSIDE, Gap junction beta-2 protein, PHOSPHATIDYLETHANOLAMINE
著者Brotherton, D.H, Cameron, A.D, Savva, C.G, Ragan, T.J.
登録日2021-12-03
公開日2022-06-15
実験手法ELECTRON MICROSCOPY (2.7 Å)
主引用文献Conformational changes and CO 2 -induced channel gating in connexin26.
Structure, 30, 2022
5KL4
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BU of 5kl4 by Molmil
Wilms Tumor Protein (WT1) ZnF2-4 Q369H in complex with formylated DNA
分子名称: 1,2-ETHANEDIOL, CALCIUM ION, DNA (5'-D(*AP*GP*CP*GP*TP*GP*GP*GP*(5FC)P*GP*T)-3'), ...
著者Hashimoto, H, Cheng, X.
登録日2016-06-23
公開日2016-09-14
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.783 Å)
主引用文献Denys-Drash syndrome associated WT1 glutamine 369 mutants have altered sequence-preferences and altered responses to epigenetic modifications.
Nucleic Acids Res., 44, 2016

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件を2024-08-07に公開中

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