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4X1L
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BU of 4x1l by Molmil
Structural basis for mutation-induced destabilization of Profilin 1 in ALS
分子名称: PHOSPHATE ION, Profilin-1
著者Silvas, T.V, Shandilya, S.M.D, Schiffer, C.A.
登録日2014-11-24
公開日2015-06-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Structural basis for mutation-induced destabilization of profilin 1 in ALS.
Proc.Natl.Acad.Sci.USA, 112, 2015
4X8T
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BU of 4x8t by Molmil
FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 7-chloro-3,4-dihydroisoquinolin-1(2H)-one
分子名称: 7-chloro-3,4-dihydroisoquinolin-1(2H)-one, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者Wei, A.
登録日2014-12-10
公開日2015-03-25
最終更新日2015-04-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening.
J.Med.Chem., 58, 2015
4X92
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Crystal structure of Lysosomal Phospholipase A2-S165A
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Group XV phospholipase A2
著者Glukhova, A, Tesmer, J.J.G.
登録日2014-12-11
公開日2015-03-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structure and function of lysosomal phospholipase A2 and lecithin:cholesterol acyltransferase.
Nat Commun, 6, 2015
4WZ8
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BU of 4wz8 by Molmil
Crystal structure of human-yeast chimera acetyl coA carboxylase CT domain bound to Compound 6
分子名称: 1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one, Acetyl-CoA carboxylase
著者Vajdos, F.F.
登録日2014-11-18
公開日2014-12-10
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Decreasing the Rate of Metabolic Ketone Reduction in the Discovery of a Clinical Acetyl-CoA Carboxylase Inhibitor for the Treatment of Diabetes.
J.Med.Chem., 57, 2014
2W3R
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BU of 2w3r by Molmil
Crystal Structure of Xanthine Dehydrogenase (desulfo form) from Rhodobacter capsulatus in complex with hypoxanthine
分子名称: CALCIUM ION, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Dietzel, U, Kuper, J, Leimkuhler, S, Kisker, C.
登録日2008-11-14
公開日2008-12-23
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Mechanism of Substrate and Inhibitor Binding of Rhodobacter Capsulatus Xanthine Dehydrogenase.
J.Biol.Chem., 284, 2009
3DYA
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BU of 3dya by Molmil
HIV-1 RT with non-nucleoside inhibitor annulated Pyrazole 1
分子名称: 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile, REVERSE TRANSCRIPTASE/RIBONUCLEASE H, p51 RT
著者Harris, S.F, Villasenor, A.
登録日2008-07-25
公開日2008-11-25
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design of annulated pyrazoles as inhibitors of HIV-1 reverse transcriptase
J.Med.Chem., 51, 2008
3E16
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BU of 3e16 by Molmil
X-ray structure of human prostasin in complex with Benzoxazole warhead peptidomimic, lysine in P3
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Prostasin, ...
著者Spraggon, G, Hornsby, M, Shipway, A, Harris, J.L, Lesley, S.A.
登録日2008-08-01
公開日2008-09-09
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design.
Bioorg.Med.Chem.Lett., 18, 2008
3DRS
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BU of 3drs by Molmil
HIV reverse transcriptase K103N mutant in complex with inhibitor R8D
分子名称: 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile, Reverse transcriptase/ribonuclease H, p66 RT
著者Yan, Y, Prasad, S.
登録日2008-07-11
公開日2008-10-14
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.15 Å)
主引用文献Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.
J.Med.Chem., 51, 2008
4Z78
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BU of 4z78 by Molmil
Weak TCR binding to an unstable insulin epitope drives type 1 diabetes
分子名称: 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ...
著者Rizkallah, P.J, Cole, D.K.
登録日2015-04-06
公開日2015-06-24
最終更新日2015-08-12
実験手法X-RAY DIFFRACTION (2.304 Å)
主引用文献Distortion of the Major Histocompatibility Complex Class I Binding Groove to Accommodate an Insulin-derived 10-Mer Peptide.
J.Biol.Chem., 290, 2015
3DU8
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BU of 3du8 by Molmil
Crystal structure of GSK-3 beta in complex with NMS-869553A
分子名称: (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Glycogen synthase kinase-3 beta
著者Bossi, R.T.
登録日2008-07-17
公開日2009-03-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery.
J.Med.Chem., 52, 2009
2WPE
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BU of 2wpe by Molmil
Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00073359)
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ...
著者Alphey, M.S, Patterson, S, Fairlamb, A.H.
登録日2009-08-06
公開日2010-10-13
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography.
J.Med.Chem., 54, 2011
7SGY
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BU of 7sgy by Molmil
Cannabis sativa bibenzyl synthase
分子名称: Bibenzyl synthase, CHLORIDE ION
著者Kimber, M.S, Forrester, T.J.B.
登録日2021-10-07
公開日2021-12-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Bibenzyl synthesis in Cannabis sativa L.
Plant J., 109, 2022
2WPC
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BU of 2wpc by Molmil
Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00073357)
分子名称: (4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Alphey, M.S, Patterson, S, Fairlamb, A.H.
登録日2009-08-05
公開日2010-10-13
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography.
J.Med.Chem., 54, 2011
3E0P
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BU of 3e0p by Molmil
The X-ray structure of Human Prostasin in complex with a covalent benzoxazole inhibitor
分子名称: GLYCEROL, Prostasin, benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
著者Spraggon, G, Hornsby, M, Shipway, A, Harris, J.L, Lesley, S.A.
登録日2008-07-31
公開日2008-09-09
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design.
Bioorg.Med.Chem.Lett., 18, 2008
2X0N
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BU of 2x0n by Molmil
Structure of glycosomal glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma brucei determined from Laue data
分子名称: GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE, GLYCOSOMAL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Vellieux, F.M.D, Hajdu, J, Hol, W.G.J.
登録日2009-12-16
公開日2009-12-22
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structure of Glycosomal Glyceraldehyde-3-Phosphate Dehydrogenase from Trypanosoma Brucei Determined from Laue Data.
Proc.Natl.Acad.Sci.USA, 90, 1993
2WOV
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BU of 2wov by Molmil
Trypanosoma brucei trypanothione reductase with bound NADP.
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SODIUM ION, ...
著者Alphey, M.S, Fairlamb, A.H.
登録日2009-07-30
公開日2010-08-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography.
J.Med.Chem., 54, 2011
4WI1
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BU of 4wi1 by Molmil
Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with TCMDC-124506
分子名称: 1,2-ETHANEDIOL, 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea, CHLORIDE ION, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2014-09-25
公開日2016-05-04
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
Acs Infect Dis., 2016
2WPF
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BU of 2wpf by Molmil
Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00085762)
分子名称: 3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE, BROMIDE ION, CHLORIDE ION, ...
著者Alphey, M.S, Patterson, S, Fairlamb, A.H.
登録日2009-08-06
公開日2010-10-13
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography.
J.Med.Chem., 54, 2011
4WTW
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BU of 4wtw by Molmil
Crystal structure of the third FnIII domain of integrin beta4
分子名称: 1,2-ETHANEDIOL, Integrin beta-4, PENTAETHYLENE GLYCOL, ...
著者Alonso-Garcia, N, Urien, H, de Pereda, J.M.
登録日2014-10-30
公開日2015-02-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.606 Å)
主引用文献Combination of X-ray crystallography, SAXS and DEER to obtain the structure of the FnIII-3,4 domains of integrin alpha6beta4
Acta Crystallogr.,Sect.D, 71, 2015
4WRB
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BU of 4wrb by Molmil
Macrophage Migration Inhibitory Factor in complex with a biaryltriazole inhibitor (3b-190)
分子名称: 4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol, GLYCEROL, ISOPROPYL ALCOHOL, ...
著者Robertson, M.J, Baxter, R.H.G, Jorgensen, W.L.
登録日2014-10-23
公開日2015-03-11
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor.
J.Am.Chem.Soc., 137, 2015
3ESV
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BU of 3esv by Molmil
Crystal structure of the engineered neutralizing antibody M18
分子名称: Antibody M18 light chain and antibody M18 heavy chain linked with a synthetic (GGGGS)4 linker
著者Monzingo, A.F, Leysath, C.E, Barnett, J, Iverson, B.L, Georgiou, G, Robertus, J.D.
登録日2008-10-06
公開日2009-04-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of the engineered neutralizing antibody m18 complexed to domain 4 of the anthrax protective antigen.
J.Mol.Biol., 387, 2009
3ET9
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BU of 3et9 by Molmil
Crystal structure of the engineered neutralizing antibody 1H
分子名称: Antibody 1H light chain and antibody 1H heavy chain linked with a synthetic (GGGGS)4 linker
著者Leysath, C.E, Monzingo, A.F, Barnett, J, Iverson, B.L, Georgiou, G, Robertus, J.D.
登録日2008-10-07
公開日2009-04-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal structure of the engineered neutralizing antibody m18 complexed to domain 4 of the anthrax protective antigen.
J.Mol.Biol., 387, 2009
3FIS
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BU of 3fis by Molmil
THE MOLECULAR STRUCTURE OF WILD-TYPE AND A MUTANT FIS PROTEIN: RELATIONSHIP BETWEEN MUTATIONAL CHANGES AND RECOMBINATIONAL ENHANCER FUNCTION OR DNA BINDING
分子名称: FACTOR FOR INVERSION STIMULATION (FIS)
著者Yuan, H.S, Finkel, S.E, Feng, J-A, Johnson, R.C, Dickerson, R.E.
登録日1991-08-12
公開日1993-10-31
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The molecular structure of wild-type and a mutant Fis protein: relationship between mutational changes and recombinational enhancer function or DNA binding.
Proc.Natl.Acad.Sci.USA, 88, 1991
2V4C
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Structure of sialic acid binding protein (SiaP) in the presence of KDN
分子名称: SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP, deamino-beta-neuraminic acid
著者Fischer, M, Hubbard, R.E.
登録日2008-09-18
公開日2010-03-31
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Water networks can determine the affinity of ligand binding to proteins.
J.Am.Chem.Soc., 2019
7SAQ
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BU of 7saq by Molmil
Cryo-EM structure of TMEM106B fibrils extracted from a FTLD-TDP patient, polymorph 1
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Transmembrane protein 106B
著者Cao, Q, Jiang, Y, Sawaya, M.R, Eisenberg, D.S.
登録日2021-09-23
公開日2022-03-09
最終更新日2022-05-25
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Amyloid fibrils in FTLD-TDP are composed of TMEM106B and not TDP-43.
Nature, 605, 2022

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