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3ML9
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Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design
分子名称: 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Knighton, D.R.
登録日2010-04-16
公開日2010-06-02
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4, 2013
2QPA
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Crystal Structure of S.cerevisiae Vps4 in the presence of ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, PHOSPHATE ION, Vacuolar protein sorting-associated protein 4
著者Xiao, J, Xu, Z.
登録日2007-07-23
公開日2007-10-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structural characterization of the ATPase reaction cycle of endosomal AAA protein Vps4.
J.Mol.Biol., 374, 2007
2QAP
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Fructose-1,6-bisphosphate aldolase from Leishmania mexicana
分子名称: Fructose-1,6-bisphosphate aldolase, PHOSPHATE ION
著者Lafrance-Vanasse, J, Sygusch, J.
登録日2007-06-15
公開日2007-08-21
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Carboxy-Terminus Recruitment Induced by Substrate Binding in Eukaryotic Fructose Bis-phosphate Aldolases
Biochemistry, 46, 2007
2QDH
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BU of 2qdh by Molmil
Fructose-1,6-bisphosphate aldolase from Leishmania mexicana in complex with mannitol-1,6-bisphosphate, a competitive inhibitor
分子名称: D-MANNITOL-1,6-DIPHOSPHATE, Fructose-1,6-bisphosphate aldolase
著者Lafrance-Vanasse, J, Sygusch, J.
登録日2007-06-20
公開日2007-08-21
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Carboxy-Terminus Recruitment Induced by Substrate Binding in Eukaryotic Fructose Bis-phosphate Aldolases
Biochemistry, 46, 2007
3UR4
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Crystal structure of human WD repeat domain 5 with compound
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, SULFATE ION, ...
著者Dong, A, Dombrovski, L, Senisterra, G, Wernimont, A, Wasney, G.A, Allali Hassani, A, Nguyen, K.T, Smil, D, Bolshan, Y, Hajian, T, Poda, G, Chau, I, Al-Awar, R, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Brown, P, Schapira, M, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC)
登録日2011-11-21
公開日2011-12-14
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Biochem. J., 449, 2013
2Q0H
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BU of 2q0h by Molmil
ABC Protein ArtP in complex with ADP/Mg2+, ATP-gamma-S hydrolyzed
分子名称: ADENOSINE-5'-DIPHOSPHATE, ArtP, GLYCEROL, ...
著者Thaben, P.F, Eckey, V, Scheffel, F, Saenger, W, Schneider, E, Vahedi-Faridi, A.
登録日2007-05-22
公開日2008-06-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structures of the ATP-binding cassette (ABC) protein ArtP from Geobacillus stearothermophilus reveal a stable dimer in the post hydrolysis state and an asymmetry in the dimerization region
To be Published
3K8K
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Crystal structure of SusG
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Alpha-amylase, ...
著者Koropatkin, N.M, Smith, T.J.
登録日2009-10-14
公開日2010-03-02
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献SusG: A Unique Cell-Membrane-Associated alpha-Amylase from a Prominent Human Gut Symbiont Targets Complex Starch Molecules.
Structure, 18, 2010
3K99
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HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol
分子名称: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol, Heat shock protein HSP 90-alpha
著者Gajiwala, K.S, Davies II, J.F.
登録日2009-10-15
公開日2010-02-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Dihydroxyphenylisoindoline amides as orally bioavailable inhibitors of the heat shock protein 90 (hsp90) molecular chaperone.
J.Med.Chem., 53, 2010
3ZV7
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BU of 3zv7 by Molmil
Torpedo californica Acetylcholinesterase Inhibition by Bisnorcymserine
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Bartolucci, C, Stojan, J, Greig, N.H, Lamba, D.
登録日2011-07-24
公開日2012-05-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Kinetics of Torpedo Californica Acetylcholinesterase Inhibition by Bisnorcymserine and Crystal Structure of the Complex with its Leaving Group.
Biochem.J., 444, 2012
3K9R
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BU of 3k9r by Molmil
X-ray structure of the Rhodanese-like domain of the Alr3790 protein from Anabaena sp. Northeast Structural Genomics Consortium Target NsR437c.
分子名称: Alr3790 protein
著者Vorobiev, S, Chen, Y, Seetharaman, J, Maglaqui, M, Ciccosanti, C, Mao, L, Xiao, R, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
登録日2009-10-16
公開日2009-10-27
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献X-ray structure of the Rhodanese-like domain of the Alr3790 protein from Anabaena sp.
To be Published
4AOI
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BU of 4aoi by Molmil
Crystal structure of C-MET kinase domain in complex with 4-(3-((1H- pyrrolo(2,3-b)pyridin-3-yl)methyl)-(1,2,4)triazolo(4,3-b)(1,2,4) triazin-6-yl)benzonitrile
分子名称: 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K, Cui, J.J.
登録日2012-03-27
公開日2012-09-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
430D
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BU of 430d by Molmil
STRUCTURE OF SARCIN/RICIN LOOP FROM RAT 28S RRNA
分子名称: MAGNESIUM ION, SARCIN/RICIN LOOP FROM RAT 28S R-RNA
著者Correll, C.C, Munishkin, A, Chan, Y.L, Ren, Z, Wool, I.G, Steitz, T.A.
登録日1998-10-04
公開日1998-10-07
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structure of the ribosomal RNA domain essential for binding elongation factors.
Proc.Natl.Acad.Sci.USA, 95, 1998
4AP7
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Crystal structure of C-MET kinase domain in complex with 4-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl)phenol
分子名称: 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Wickersham, J.
登録日2012-03-30
公開日2012-09-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
3MJB
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BU of 3mjb by Molmil
Cricket Paralysis Virus IGR IRES Domain 3 RNA bound to sulfate
分子名称: Domain 3 of the cricket paralysis virus intergenic region IRES RNA, RNA (5'-R(P*UP*AP*AP*GP*AP*AP*AP*UP*UP*UP*AP*CP*CP*U)-3'), SULFATE ION
著者Kieft, J.S, Golden, B.L, Costantino, D.A, Chase, E.
登録日2010-04-12
公開日2010-05-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification and characterization of anion binding sites in RNA.
Rna, 16, 2010
4CEY
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Crystal structure of human Enterovirus 71 in complex with the uncoating inhibitor NLD
分子名称: 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one, SODIUM ION, VP1, ...
著者De Colibus, L, Wang, X, Spyrou, J.A.B, Kelly, J, Ren, J, Grimes, J, Puerstinger, G, Stonehouse, N, Walter, T.S, Hu, Z, Wang, J, Li, X, Peng, W, Rowlands, D, Fry, E.E, Rao, Z, Stuart, D.I.
登録日2013-11-12
公開日2014-02-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules
Nat.Struct.Mol.Biol., 21, 2014
2OPJ
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Crystal structure of O-succinylbenzoate synthase
分子名称: O-succinylbenzoate-CoA synthase
著者Sugadev, R, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2007-01-29
公開日2007-02-20
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of O-succinylbenzoate synthase
To be Published
1RCB
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BU of 1rcb by Molmil
CRYSTAL STRUCTURE OF HUMAN RECOMBINANT INTERLEUKIN-4 AT 2.25 ANGSTROMS RESOLUTION
分子名称: INTERLEUKIN-4
著者Wlodawer, A, Pavlovsky, A, Gustchina, A.
登録日1992-08-26
公開日1993-10-31
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Crystal structure of human recombinant interleukin-4 at 2.25 A resolution.
FEBS Lett., 309, 1992
3M21
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Crystal structure of DmpI from Helicobacter pylori Determined to 1.9 Angstroms resolution
分子名称: Probable tautomerase HP_0924
著者Hackert, M.L, Whitman, C.P, Almrud, J.J, Dasgupta, R, Kern, A.D, Czerwinski, R.M.
登録日2010-03-06
公開日2010-09-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Kinetic and structural characterization of DmpI from Helicobacter pylori and Archaeoglobus fulgidus, two 4-oxalocrotonate tautomerase family members.
Bioorg.Chem., 38, 2010
2PT1
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FutA1 Synechocystis PCC 6803
分子名称: Iron transport protein, SULFATE ION
著者Koropatkin, N.M, Randich, A.M, Bhattachryya-Pakrasi, M, Pakrasi, H.B, Smith, T.J.
登録日2007-05-07
公開日2007-07-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The structure of the iron-binding protein, FutA1, from Synechocystis 6803.
J.Biol.Chem., 282, 2007
2Q93
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E. coli methionine aminopeptidase Mn-form with inhibitor B21
分子名称: 5-(2-METHOXYPHENYL)-2-FUROIC ACID, MANGANESE (II) ION, Methionine aminopeptidase, ...
著者Ye, Q.-Z.
登録日2007-06-12
公開日2008-01-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural analysis of inhibition of E. coli methionine aminopeptidase: implication of loop flexibility in selective inhibition of bacterial enzymes.
Bmc Struct.Biol., 7, 2007
3UVO
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Crystal structure of WDR5 in complex with the WDR5-interacting motif of SET1B
分子名称: Histone-lysine N-methyltransferase SETD1B, WD repeat-containing protein 5
著者Zhang, P, Lee, H, Brunzelle, J.S, Couture, J.-F.
登録日2011-11-30
公開日2011-12-14
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The plasticity of WDR5 peptide-binding cleft enables the binding of the SET1 family of histone methyltransferases.
Nucleic Acids Res., 40, 2012
3ZC5
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X-ray Structure of c-Met kinase in complex with inhibitor (S)-6-(1-(6- (1-methyl-1H-pyrazol-4-yl)-(1,2,4)triazolo(4,3-b)pyridazin-3-yl)ethyl) quinoline.
分子名称: 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K.
登録日2012-11-15
公開日2013-11-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats.
J.Med.Chem., 56, 2013
3ZCL
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X-ray Structure of c-Met kinase in complex with inhibitor (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3- b)pyridazin-6-amine
分子名称: (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K.
登録日2012-11-20
公開日2013-11-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats.
J.Med.Chem., 56, 2013
3KTJ
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Structure of ClpP in complex with ADEP2 in monoclinic crystal form
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ATP-dependent Clp protease proteolytic subunit, Acyldepsipeptide 2
著者Lee, B.-G, Brotz-Oesterhelt, H, Song, H.K.
登録日2009-11-25
公開日2010-03-23
最終更新日2012-12-12
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structures of ClpP in complex with acyldepsipeptide antibiotics reveal its activation mechanism
Nat.Struct.Mol.Biol., 17, 2010
2UUD
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Crystal structure of the TEPC15-Vk45.1 anti-2-phenyl-5-oxazolone NQ10- 1.12 scFv in complex with the hapten
分子名称: 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID, NQ10-1.12 ANTI-PHOX ANTIBODY
著者Scotti, C, Gherardi, E.
登録日2007-03-02
公開日2007-04-03
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural Basis of Affinity Maturation of the Tepc15-Vkappa45.1 Anti-2-Phenyl-5-Oxazolone Antibodies
J.Mol.Biol., 359, 2006

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