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PDB: 495 件
7TZ7
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BU of 7tz7 by Molmil
PI3K alpha in complex with an inhibitor
分子名称: (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Knapp, M.S, Tang, J.
登録日2022-02-15
公開日2022-05-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
4DDR
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BU of 4ddr by Molmil
Human dihydrofolate reductase complexed with NADPH and P218
分子名称: 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Yuthavong, Y, Tarnchompoo, B, Vilaivan, T, Chitnumsub, P, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Thongphanchang, C, Taweechai, S, Vanichtanankul, J, Rattanajak, R, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D.
登録日2012-01-19
公開日2012-11-14
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target
Proc.Natl.Acad.Sci.USA, 109, 2012
2P4J
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BU of 2p4j by Molmil
Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3
分子名称: Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
著者Hong, L, Ghosh, A.K, Tang, J.
登録日2007-03-12
公開日2007-07-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.
J.Med.Chem., 50, 2007
5GR8
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BU of 5gr8 by Molmil
Crystal structure of PEPR1-AtPEP1
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, Elicitor peptide 1, ...
著者Chai, J.J, Tang, J.
登録日2016-08-08
公開日2016-12-14
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.587 Å)
主引用文献Structural basis for recognition of an endogenous peptide by the plant receptor kinase PEPR1
Cell Res., 25, 2015
5IEM
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BU of 5iem by Molmil
NMR structure of the 5'-terminal hairpin of the 7SK snRNA
分子名称: 7SK snRNA
著者Bourbigot, S, Dock-Bregeon, A.C, Coutant, J, Kieffer, B, Lebars, I.
登録日2016-02-25
公開日2016-11-02
最終更新日2024-06-19
実験手法SOLUTION NMR
主引用文献Solution structure of the 5'-terminal hairpin of the 7SK small nuclear RNA.
RNA, 22, 2016
1R42
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BU of 1r42 by Molmil
Native Human Angiotensin Converting Enzyme-Related Carboxypeptidase (ACE2)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ZINC ION, ...
著者Towler, P, Staker, B, Prasad, S.G, Menon, S, Ryan, D, Tang, J, Parsons, T, Fisher, M, Williams, D, Dales, N.A, Patane, M.A, Pantoliano, M.W.
登録日2003-10-07
公開日2004-02-03
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献ACE2 X-ray structures reveal a large hinge-bending motion important for inhibitor binding and catalysis.
J.Biol.Chem., 279, 2004
1R4L
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BU of 1r4l by Molmil
Inhibitor Bound Human Angiotensin Converting Enzyme-Related Carboxypeptidase (ACE2)
分子名称: (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZOL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
著者Towler, P, Staker, B, Prasad, S.G, Menon, S, Ryan, D, Tang, J, Parsons, T, Fisher, M, Williams, D, Dales, N.A, Patane, M.A, Pantoliano, M.W.
登録日2003-10-07
公開日2004-02-03
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献ACE2 X-ray structures reveal a large hinge-bending motion important for inhibitor binding and catalysis.
J.Biol.Chem., 279, 2004
8QL2
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BU of 8ql2 by Molmil
Ultrafast structural transitions in an azobenzene photoswitch at near-atomic resolution: dark structure
分子名称: Azo-Combretastatin A4 (cis), CALCIUM ION, Designed Ankyrin Repeat Protein (DARPIN) D1, ...
著者Weinert, T, Wranik, M, Seidel, H.-P, Church, J, Steinmetz, M.O, Schapiro, I, Standfuss, J.
登録日2023-09-19
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Ultrafast structural transitions in an azobenzene photoswitch at near-atomic resolution
To Be Published
1MUX
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BU of 1mux by Molmil
SOLUTION NMR STRUCTURE OF CALMODULIN/W-7 COMPLEX: THE BASIS OF DIVERSITY IN MOLECULAR RECOGNITION, 30 STRUCTURES
分子名称: CALCIUM ION, CALMODULIN, N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE
著者Osawa, M, Swindells, M.B, Tanikawa, J, Tanaka, T, Mase, T, Furuya, T, Ikura, M.
登録日1997-09-06
公開日1998-10-14
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Solution structure of calmodulin-W-7 complex: the basis of diversity in molecular recognition.
J.Mol.Biol., 276, 1998
3RE9
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BU of 3re9 by Molmil
Crystal structure of sortaseC1 from Streptococcus suis
分子名称: Sortase-like protein
著者Lu, G, Qi, J, Gao, F, Yan, J, Tang, J, Gao, G.F.
登録日2011-04-04
公開日2011-06-01
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献A novel "open-form" structure of sortaseC from Streptococcus suis.
Proteins, 79, 2011
3ETA
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BU of 3eta by Molmil
Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor
分子名称: 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea, insulin receptor, kinase domain
著者Patnaik, S, Stevens, K, Gerding, R, Deanda, F, Shotwell, B, Tang, J, Hamajima, T, Nakamura, H, Leesnitzer, A, Hassell, A, Shewchuk, L, Kumar, R, Lei, H, Chamberlain, S.
登録日2008-10-07
公開日2009-05-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
1AXA
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BU of 1axa by Molmil
ACTIVE-SITE MOBILITY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AS DEMONSTRATED BY CRYSTAL STRUCTURE OF A28S MUTANT
分子名称: HIV-1 PROTEASE, N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
著者Hong, L, Hartsuck, J.A, Foundling, S, Ermolieff, J, Tang, J.
登録日1997-10-13
公開日1998-04-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Active-site mobility in human immunodeficiency virus, type 1, protease as demonstrated by crystal structure of A28S mutant.
Protein Sci., 7, 1998
3QYC
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BU of 3qyc by Molmil
Structure of a dimeric anti-HER2 single domain antibody
分子名称: VH domain of IgG molecule
著者Baral, T.N, Chao, S, Li, S, Tanha, J, Arbabai, M, Wang, S, Zhang, J.
登録日2011-03-03
公開日2012-02-08
最終更新日2014-02-05
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal Structure of a Human Single Domain Antibody Dimer Formed through V(H)-V(H) Non-Covalent Interactions.
Plos One, 7, 2012
3OCZ
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BU of 3ocz by Molmil
Structure of Recombinant Haemophilus influenzae e(P4) Acid Phosphatase Complexed with the inhibitor adenosine 5-O-thiomonophosphate
分子名称: ADENOSINE -5'-THIO-MONOPHOSPHATE, Lipoprotein E, MAGNESIUM ION
著者Singh, H, Schuermann, J, Reilly, T, Calcutt, M, Tanner, J.
登録日2010-08-10
公開日2011-07-20
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Structural basis of the inhibition of class C acid phosphatases by adenosine 5'-phosphorothioate.
Febs J., 278, 2011
4YA8
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BU of 4ya8 by Molmil
structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor PG394
分子名称: GLYCEROL, N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide, Plasmepsin-2
著者Recacha, R, Leitans, J, Tars, K, Jaudzems, K.
登録日2015-02-17
公開日2015-12-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.301 Å)
主引用文献Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
1J3I
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BU of 1j3i by Molmil
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y.
登録日2003-02-03
公開日2003-05-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
5EDS
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BU of 5eds by Molmil
Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5
分子名称: 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2015-10-21
公開日2015-12-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors.
J.Med.Chem., 59, 2016
4Z22
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BU of 4z22 by Molmil
structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor DR718A
分子名称: 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one, Plasmepsin-2
著者Recacha, R, Leitans, J, Tars, K, Jaudzems, K.
登録日2015-03-28
公開日2016-01-13
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.62 Å)
主引用文献Fragment-Based Discovery of 2-Aminoquinazolin-4(3H)-ones As Novel Class Nonpeptidomimetic Inhibitors of the Plasmepsins I, II, and IV.
J.Med.Chem., 59, 2016
3QK0
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BU of 3qk0 by Molmil
Crystal structure of PI3K-gamma in complex with benzothiazole 82
分子名称: N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2011-01-31
公開日2011-03-30
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
J.Med.Chem., 54, 2011
1J3K
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BU of 1j3k by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y.
登録日2003-02-03
公開日2003-05-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
1J3J
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BU of 1j3j by Molmil
Double mutant (C59R+S108N) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with pyrimethamine, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Yuvaniyama, J, Chitnumsub, P, Kamchonwongpaisan, S, Vanichtanankul, J, Sirawaraporn, W, Taylor, P, Walkinshaw, M, Yuthavong, Y.
登録日2003-02-03
公開日2003-05-06
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Insights into antifolate resistance from malarial DHFR-TS structures.
NAT.STRUCT.BIOL., 10, 2003
3S2A
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BU of 3s2a by Molmil
Crystal structure of PI3K-gamma in complex with a quinoline inhibitor
分子名称: N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2011-05-16
公開日2011-06-08
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors: Discovery and Structure-Activity Relationships of a Series of Quinoline and Quinoxaline Derivatives.
J.Med.Chem., 54, 2011
3QJZ
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BU of 3qjz by Molmil
Crystal structure of PI3K-gamma in complex with benzothiazole 1
分子名称: N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2011-01-31
公開日2011-03-30
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
J.Med.Chem., 54, 2011
4IIB
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BU of 4iib by Molmil
Crystal structure of beta-glucosidase 1 from Aspergillus aculeatus
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Suzuki, K, Sumitani, J, Kawaguchi, T, Fushinobu, S.
登録日2012-12-20
公開日2013-04-10
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structures of glycoside hydrolase family 3 beta-glucosidase 1 from Aspergillus aculeatus
Biochem.J., 452, 2013
4IID
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Crystal structure of beta-glucosidase 1 from Aspergillus aculeatus in complex with 1-deoxynojirimycin
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 1-DEOXYNOJIRIMYCIN, ...
著者Suzuki, K, Sumitani, J, Kawaguchi, T, Fushinobu, S.
登録日2012-12-20
公開日2013-04-10
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structures of glycoside hydrolase family 3 beta-glucosidase 1 from Aspergillus aculeatus
Biochem.J., 452, 2013

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