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3NUS
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BU of 3nus by Molmil
phosphoinositide-dependent kinase-1 (PDK1) with fragment8
分子名称: 1H-indazol-3-amine, GLYCEROL, SULFATE ION, ...
著者Campobasso, N, Ward, P.
登録日2010-07-07
公開日2011-05-25
最終更新日2018-10-10
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.
ACS Med Chem Lett, 1, 2010
5CD3
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BU of 5cd3 by Molmil
Structure of immature VRC01-class antibody DRVIA7
分子名称: DRVIA7 Heavy Chain, DRVIA7 Light Chain
著者Kong, L, Wilson, I.A.
登録日2015-07-02
公開日2016-04-06
最終更新日2018-09-05
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Key gp120 Glycans Pose Roadblocks to the Rapid Development of VRC01-Class Antibodies in an HIV-1-Infected Chinese Donor.
Immunity, 44, 2016
4ER3
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BU of 4er3 by Molmil
Crystal Structure of Human DOT1L in complex with inhibitor EPZ004777
分子名称: 1,2-ETHANEDIOL, 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Histone-lysine N-methyltransferase, ...
著者Wernimont, A.K, Tempel, W, Yu, W, Scopton, A, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC)
登録日2012-04-19
公開日2012-05-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
5C4U
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BU of 5c4u by Molmil
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
分子名称: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid, GLYCEROL, Nuclear receptor ROR-gamma
著者Parthasarathy, G, Soisson, S.
登録日2015-06-18
公開日2015-12-16
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Identification of an allosteric binding site for ROR gamma t inhibition.
Nat Commun, 6, 2015
3OUK
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BU of 3ouk by Molmil
Crystal structure of Rv3910 from Mycobacterium Tuberculosis
分子名称: PROBABLE CONSERVED TRANSMEMBRANE PROTEIN
著者Gee, C.L, Alber, T.
登録日2010-09-15
公開日2012-02-08
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3.402 Å)
主引用文献A phosphorylated pseudokinase complex controls cell wall synthesis in mycobacteria
Sci.Signal., 5, 2012
3OWB
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BU of 3owb by Molmil
Crystal Structure of HSP90 with VER-49009
分子名称: 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE, Heat shock protein HSP 90-alpha
著者Park, C.H.
登録日2010-09-17
公開日2011-09-21
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
5CDD
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BU of 5cdd by Molmil
Crystal Structure of Israel acute Paralysis Virus Pentamer
分子名称: Structural polyprotein, VP1, VP2, ...
著者Mullapudi, E, Plevka, P.
登録日2015-07-03
公開日2016-07-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Virion Structure of Iflavirus Slow Bee Paralysis Virus at 2.6-Angstrom Resolution.
J.Virol., 90, 2016
4DQO
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BU of 4dqo by Molmil
Crystal Structure of PG16 Fab in Complex with V1V2 Region from HIV-1 strain ZM109
分子名称: 1FD6-V1V2 scaffold ZM109 HIV-1 strain, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PG16 Fab Heavy Chain, ...
著者Pancera, M, McLellan, J.S, Kwong, P.D.
登録日2012-02-16
公開日2013-03-06
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.438 Å)
主引用文献Structural basis for diverse N-glycan recognition by HIV-1-neutralizing V1-V2-directed antibody PG16.
Nat.Struct.Mol.Biol., 20, 2013
3OTV
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BU of 3otv by Molmil
Crystal structure of the intracellular domain of Rv3910 from Mycobacterium tuberculosis
分子名称: PROBABLE CONSERVED TRANSMEMBRANE PROTEIN
著者Gee, C.L, Alber, T.
登録日2010-09-14
公開日2012-02-08
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (3.094 Å)
主引用文献A phosphorylated pseudokinase complex controls cell wall synthesis in mycobacteria
Sci.Signal., 5, 2012
3OVJ
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BU of 3ovj by Molmil
Structure of an amyloid forming peptide KLVFFA from amyloid beta in complex with orange G
分子名称: 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid, KLVFFA hexapeptide segment from Amyloid beta
著者Landau, M, Eisenberg, D.
登録日2010-09-16
公開日2011-07-06
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Towards a pharmacophore for amyloid.
Plos Biol., 9, 2011
3OW3
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BU of 3ow3 by Molmil
Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors
分子名称: (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
著者Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J.
登録日2010-09-17
公開日2010-11-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3OVL
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BU of 3ovl by Molmil
Structure of an amyloid forming peptide VQIVYK from the TAU protein in complex with orange G
分子名称: 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid, ACETIC ACID, Microtubule-associated protein, ...
著者Landau, M, Eisenberg, D.
登録日2010-09-16
公開日2011-07-06
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Towards a pharmacophore for amyloid.
Plos Biol., 9, 2011
3OON
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BU of 3oon by Molmil
The structure of an outer membrance protein from Borrelia burgdorferi B31
分子名称: Outer membrane protein (Tpn50), SULFATE ION
著者Fan, Y, Bigelow, L, Feldman, B, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
登録日2010-08-31
公開日2010-09-22
最終更新日2019-12-04
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Insights into PG-binding, conformational change, and dimerization of the OmpA C-terminal domains from Salmonella enterica serovar Typhimurium and Borrelia burgdorferi.
Protein Sci., 26, 2017
3OW4
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BU of 3ow4 by Molmil
Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors
分子名称: (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, GSK 3 beta peptide, RAC-alpha serine/threonine-protein kinase
著者Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J.
登録日2010-09-17
公開日2010-11-10
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
4DBM
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BU of 4dbm by Molmil
Aplysia californica-AChBP in complex with triazole 18
分子名称: (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane, 2-acetamido-2-deoxy-beta-D-glucopyranose, Soluble acetylcholine receptor, ...
著者Nemecz, A, Yamauchi, J.G, Kim, C.
登録日2012-01-16
公開日2012-03-21
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Generation of candidate ligands for nicotinic acetylcholine receptors via in situ click chemistry with a soluble acetylcholine binding protein template.
J.Am.Chem.Soc., 134, 2012
3OTQ
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BU of 3otq by Molmil
Soluble Epoxide Hydrolase in complex with pyrazole antagonist
分子名称: Epoxide hydrolase 2, N-[4-(5-ethyl-3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide
著者Farrow, N.A.
登録日2010-09-13
公開日2010-10-27
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Substituted pyrazoles as novel sEH antagonist: investigation of key binding interactions within the catalytic domain.
Bioorg.Med.Chem.Lett., 20, 2010
3M35
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BU of 3m35 by Molmil
Trypsin in complex with the inhibitor 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423)
分子名称: 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide, CALCIUM ION, Cationic trypsin
著者Alexander, R.S.
登録日2010-03-08
公開日2010-04-21
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of 1-(2-Aminomethylphenyl)-3-trifluoromethyl-N-[3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-1H-pyrazole-5-carboxyamide (DPC602), a Potent, Selective, and Orally Bioavailable Factor Xa Inhibitor
J.Med.Chem., 46, 2003
5C4S
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BU of 5c4s by Molmil
Identification of a Novel Allosteric Binding Site for RORgt Inhibitors
分子名称: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid, GLYCEROL, Nuclear receptor ROR-gamma
著者Parthasarathy, G, Soisson, S.
登録日2015-06-18
公開日2015-12-16
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Identification of an allosteric binding site for ROR gamma t inhibition.
Nat Commun, 6, 2015
4CI2
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BU of 4ci2 by Molmil
Structure of the DDB1-CRBN E3 ubiquitin ligase bound to lenalidomide
分子名称: DNA DAMAGE-BINDING PROTEIN 1, PROTEIN CEREBLON, S-Lenalidomide, ...
著者Fischer, E.S, Boehm, K, Thoma, N.H.
登録日2013-12-05
公開日2014-07-16
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Structure of the Ddb1-Crbn E3 Ubiquitin Ligase in Complex with Thalidomide.
Nature, 512, 2014
3MR1
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BU of 3mr1 by Molmil
Crystal structure of methionine aminopeptidase from Rickettsia prowazekii
分子名称: CHLORIDE ION, MANGANESE (II) ION, Methionine aminopeptidase, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2010-04-28
公開日2010-05-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Rickettsia prowazekii methionine aminopeptidase as a promising target for the development of antibacterial agents.
Bioorg.Med.Chem., 25, 2017
3NGB
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BU of 3ngb by Molmil
Crystal structure of broadly and potently neutralizing antibody VRC01 in complex with HIV-1 gp120
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhou, T, Kwong, P.D.
登録日2010-06-11
公開日2010-07-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Structural basis for broad and potent neutralization of HIV-1 by antibody VRC01.
Science, 329, 2010
5CMM
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BU of 5cmm by Molmil
Crystal structure of the GluK2EM LBD dimer assembly complex with 2S,4R-4-methylglutamate
分子名称: 2S,4R-4-METHYLGLUTAMATE, Glutamate receptor ionotropic, kainate 2
著者Chittori, S, Mayer, M.L.
登録日2015-07-16
公開日2016-07-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.271 Å)
主引用文献Structural basis of kainate subtype glutamate receptor desensitization.
Nature, 537, 2016
5CD5
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BU of 5cd5 by Molmil
Crystal structure of an immature VRC01-class antibody DRVIA7 from a Chinese donor bound to clade A/E HIV-1 gp120 core
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 93TH057 HIV-1 gp120 core, ...
著者Kong, L, Wilson, I.A.
登録日2015-07-03
公開日2016-04-06
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (3.396 Å)
主引用文献Key gp120 Glycans Pose Roadblocks to the Rapid Development of VRC01-Class Antibodies in an HIV-1-Infected Chinese Donor.
Immunity, 44, 2016
3OW6
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BU of 3ow6 by Molmil
Crystal Structure of HSP90 with N-Aryl-benzimidazolone I
分子名称: 1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one, Heat shock protein HSP 90-alpha
著者Park, C.H.
登録日2010-09-17
公開日2011-09-21
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
5CDC
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BU of 5cdc by Molmil
Crystal Structure of Israel acute Paralysis Virus
分子名称: VP1, Structural polyprotein, VP2, ...
著者Mullapudi, E, Plevka, P.
登録日2015-07-03
公開日2016-07-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (4 Å)
主引用文献Virion Structure of Iflavirus Slow Bee Paralysis Virus at 2.6-Angstrom Resolution.
J.Virol., 90, 2016

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