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2ZIR
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BU of 2zir by Molmil
Crystal Structure of rat protein farnesyltransferase complexed with a benzofuran inhibitor and FPP
分子名称: 2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide, FARNESYL DIPHOSPHATE, GLYCEROL, ...
著者Fukami, T.A, Sogabe, S, Nagata, Y, Kondoh, O, Ishii, N.
登録日2008-02-22
公開日2009-02-24
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Synthesis and structure-activity relationships of novel benzofuran farnesyltransferase inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
6WNK
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BU of 6wnk by Molmil
Macrocyclic peptides TDI5575 that selectively inhibit the Mycobacterium tuberculosis proteasome
分子名称: (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide, CITRIC ACID, DIMETHYLFORMAMIDE, ...
著者Hsu, H.C, Li, H.
登録日2020-04-22
公開日2021-04-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Macrocyclic Peptides that Selectively Inhibit the Mycobacterium tuberculosis Proteasome.
J.Med.Chem., 64, 2021
7DC8
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BU of 7dc8 by Molmil
Crystal structure of Switch Ab Fab and hIL6R in complex with ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Interleukin-6 receptor subunit alpha, SULFATE ION, ...
著者Kadono, S, Fukami, T.A, Kawauchi, H, Torizawa, T, Mimoto, F.
登録日2020-10-23
公開日2021-01-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.757 Å)
主引用文献Exploitation of Elevated Extracellular ATP to Specifically Direct Antibody to Tumor Microenvironment.
Cell Rep, 33, 2020
7DC7
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BU of 7dc7 by Molmil
Crystal structure of D12 Fab-ATP complex
分子名称: ADENOSINE-5'-TRIPHOSPHATE, D12 Fab heavy chain, D12 Fab light chain
著者Kawauchi, H, Fukami, T.A, Tatsumi, K, Torizawa, T, Mimoto, F.
登録日2020-10-23
公開日2021-01-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Exploitation of Elevated Extracellular ATP to Specifically Direct Antibody to Tumor Microenvironment.
Cell Rep, 33, 2020
6OCZ
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BU of 6ocz by Molmil
Crystal Structure of Mycobacterium tuberculosis Proteasome in Complex with Phenylimidazole-based Inhibitor A86
分子名称: CITRIC ACID, DIMETHYLFORMAMIDE, N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name), ...
著者Hsu, H.C, Li, H.
登録日2019-03-25
公開日2019-10-09
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Selective Phenylimidazole-Based Inhibitors of theMycobacterium tuberculosisProteasome.
J.Med.Chem., 62, 2019
6OCW
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BU of 6ocw by Molmil
Crystal Structure of Mycobacterium tuberculosis Proteasome in Complex with Phenylimidazole-based Inhibitor A85
分子名称: CITRIC ACID, DIMETHYLFORMAMIDE, N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name), ...
著者Hsu, H.C, Li, H.
登録日2019-03-25
公開日2019-10-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Selective Phenylimidazole-Based Inhibitors of theMycobacterium tuberculosisProteasome.
J.Med.Chem., 62, 2019
6ODE
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BU of 6ode by Molmil
Crystal Structure of Mycobacterium tuberculosis Proteasome in Complex with Phenylimidazole-based Inhibitor B6
分子名称: N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide, Proteasome subunit alpha, Proteasome subunit beta
著者Hsu, H.C, Li, H.
登録日2019-03-26
公開日2019-10-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Selective Phenylimidazole-Based Inhibitors of theMycobacterium tuberculosisProteasome.
J.Med.Chem., 62, 2019
6MK0
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BU of 6mk0 by Molmil
Integrin AlphaVBeta3 ectodomain bound to antagonist TDI-4161
分子名称: (2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid, 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van Agthoven, J, Arnaout, M.A.
登録日2018-09-24
公開日2019-09-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.005 Å)
主引用文献Novel Pure alphaVbeta3 Integrin Antagonists That Do Not Induce Receptor Extension, Prime the Receptor, or Enhance Angiogenesis at Low Concentrations
Acs Pharmacol Transl Sci, 2, 2019
5F20
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BU of 5f20 by Molmil
Structure of TYK2 with inhibitor 4: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one
分子名称: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one, Non-receptor tyrosine-protein kinase TYK2
著者Skene, R.J.
登録日2015-12-01
公開日2016-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.91 Å)
主引用文献Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
5F1Z
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BU of 5f1z by Molmil
Structure of TYK2 with inhibitor 16: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one
分子名称: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one, Non-receptor tyrosine-protein kinase TYK2
著者Skene, R.J.
登録日2015-12-01
公開日2016-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
7KMY
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BU of 7kmy by Molmil
Structure of Mtb Lpd bound to 010705
分子名称: Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
著者Lima, C.D.
登録日2020-11-03
公開日2021-01-27
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions.
Acs Infect Dis., 7, 2021
2ZDU
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BU of 2zdu by Molmil
Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor
分子名称: 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid, Mitogen-activated protein kinase 10
著者Sogabe, S, Ohra, T, Itoh, F, Habuka, N, Fujishima, A.
登録日2007-11-27
公開日2008-09-23
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (1)
Bioorg.Med.Chem., 16, 2008
5WE8
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BU of 5we8 by Molmil
Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide (compound 8)
分子名称: MANGANESE (II) ION, N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Xie, X, Kohls, D.
登録日2017-07-07
公開日2017-08-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.006 Å)
主引用文献Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
J. Med. Chem., 60, 2017
2AIK
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BU of 2aik by Molmil
Formylglycine generating enzyme C336S mutant covalently bound to substrate peptide LCTPSRA
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ...
著者Roeser, D, Rudolph, M.G.
登録日2005-07-29
公開日2005-12-13
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献A general binding mechanism for all human sulfatases by the formylglycine-generating enzyme
Proc.Natl.Acad.Sci.Usa, 103, 2006
2AIJ
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BU of 2aij by Molmil
Formylglycine generating enzyme C336S mutant covalently bound to substrate peptide CTPSR
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ...
著者Roeser, D, Rudolph, M.G.
登録日2005-07-29
公開日2005-12-13
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献A general binding mechanism for all human sulfatases by the formylglycine-generating enzyme
Proc.Natl.Acad.Sci.Usa, 103, 2006
8SQN
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BU of 8sqn by Molmil
CryoEM structure of Western equine encephalitis virus VLP in complex with the chimeric Du-D1-Mo-D2 MXRA8 receptor
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, DuD1MoD2 chimeric MXRA8, E1 envelope glycoprotein, ...
著者Zimmerman, M.I, Fremont, D.H, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID)
登録日2023-05-04
公開日2023-12-20
実験手法ELECTRON MICROSCOPY (3.89 Å)
主引用文献Vertebrate-class-specific binding modes of the alphavirus receptor MXRA8.
Cell, 186, 2023
5WDY
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BU of 5wdy by Molmil
Crystal structure of WNK1 in complex with 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine (compound 6)
分子名称: 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine, MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Xie, X, Kohls, D.
登録日2017-07-06
公開日2017-08-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.458 Å)
主引用文献Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models.
J. Med. Chem., 60, 2017
3ORN
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BU of 3orn by Molmil
Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and MgAMP-PNP
分子名称: 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
著者Lukacs, C.M, Janson, C, Schuck, V, Belunis, C.
登録日2010-09-07
公開日2011-03-02
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
Bioorg.Med.Chem.Lett., 21, 2011
3OS3
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BU of 3os3 by Molmil
Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4858061 and MgATP
分子名称: 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ...
著者Lukacs, C.M, Janson, C, Schuck, V, Belunis, C.
登録日2010-09-08
公開日2011-07-27
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Design and synthesis of novel allosteric MEK inhibitor CH4987655 as an orally available anticancer agent.
Bioorg.Med.Chem.Lett., 21, 2011
2GEE
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BU of 2gee by Molmil
Crystal Structure of Human Type III Fibronectin Extradomain B and Domain 8
分子名称: hypothetical protein
著者Bencharit, S, Cui, C.B, Siddiqui, A, Howard-Williams, E.L, Aukhil, I.
登録日2006-03-19
公開日2006-10-17
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Structural insights into fibronectin type III domain-mediated signaling.
J.Mol.Biol., 367, 2007
2AFT
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BU of 2aft by Molmil
Formylglycine generating enzyme C336S mutant
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Sulfatase modifying factor 1
著者Roeser, D, Rudolph, M.G.
登録日2005-07-26
公開日2005-12-13
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献A general binding mechanism for all human sulfatases by the formylglycine-generating enzyme
Proc.Natl.Acad.Sci.Usa, 103, 2006
2AFY
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BU of 2afy by Molmil
Formylglycine generating enzyme C341S mutant
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Sulfatase modifying factor 1
著者Roeser, D, Rudolph, M.G.
登録日2005-07-26
公開日2005-12-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献A general binding mechanism for all human sulfatases by the formylglycine-generating enzyme
Proc.Natl.Acad.Sci.Usa, 103, 2006
2AII
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BU of 2aii by Molmil
wild-type Formylglycine generating enzyme reacted with iodoacetamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, CALCIUM ION, ...
著者Roeser, D, Rudolph, M.G.
登録日2005-07-29
公開日2005-12-13
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献A general binding mechanism for all human sulfatases by the formylglycine-generating enzyme
Proc.Natl.Acad.Sci.Usa, 103, 2006
1S78
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BU of 1s78 by Molmil
Insights into ErbB signaling from the structure of the ErbB2-pertuzumab complex
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, Pertuzumab Fab heavy chain, ...
著者Franklin, M.C, Carey, K.D, Vajdos, F.F, Leahy, D.J, de Vos, A.M, Sliwkowski, M.X.
登録日2004-01-29
公開日2004-04-27
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Insights into ErbB signaling from the structure of the ErbB2-pertuzumab complex.
Cancer Cell, 5, 2004
5M0W
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BU of 5m0w by Molmil
N-terminal domain of mouse Shisa 3
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ...
著者Lohkamp, B, Ojala, J.R.M.
登録日2016-10-06
公開日2017-04-05
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Ab initio solution of macromolecular crystal structures without direct methods.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017

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