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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
Descriptor: 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, ...
Authors:Fukami, T.A, Sogabe, S, Nagata, Y, Kondoh, O, Ishii, N.
Deposit date:2008-02-22
Release date:2009-02-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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
Descriptor: (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, ...
Authors:Hsu, H.C, Li, H.
Deposit date:2020-04-22
Release date:2021-04-28
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.28 Å)
Cite: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
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Interleukin-6 receptor subunit alpha, SULFATE ION, ...
Authors:Kadono, S, Fukami, T.A, Kawauchi, H, Torizawa, T, Mimoto, F.
Deposit date:2020-10-23
Release date:2021-01-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.757 Å)
Cite: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
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, D12 Fab heavy chain, D12 Fab light chain
Authors:Kawauchi, H, Fukami, T.A, Tatsumi, K, Torizawa, T, Mimoto, F.
Deposit date:2020-10-23
Release date:2021-01-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.77 Å)
Cite: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
Descriptor: 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), ...
Authors:Hsu, H.C, Li, H.
Deposit date:2019-03-25
Release date:2019-10-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite: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
Descriptor: 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), ...
Authors:Hsu, H.C, Li, H.
Deposit date:2019-03-25
Release date:2019-10-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite: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
Descriptor: 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
Authors:Hsu, H.C, Li, H.
Deposit date:2019-03-26
Release date:2019-10-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.9 Å)
Cite: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
Descriptor: (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, ...
Authors:van Agthoven, J, Arnaout, M.A.
Deposit date:2018-09-24
Release date:2019-09-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.005 Å)
Cite: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
Descriptor: 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
Authors:Skene, R.J.
Deposit date:2015-12-01
Release date:2016-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.91 Å)
Cite: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
Descriptor: 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
Authors:Skene, R.J.
Deposit date:2015-12-01
Release date:2016-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.65 Å)
Cite: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
Descriptor: Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Lima, C.D.
Deposit date:2020-11-03
Release date:2021-01-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.21 Å)
Cite: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
Descriptor: 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid, Mitogen-activated protein kinase 10
Authors:Sogabe, S, Ohra, T, Itoh, F, Habuka, N, Fujishima, A.
Deposit date:2007-11-27
Release date:2008-09-23
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.5 Å)
Cite: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)
Descriptor: MANGANESE (II) ION, N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Xie, X, Kohls, D.
Deposit date:2017-07-07
Release date:2017-08-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.006 Å)
Cite: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
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ...
Authors:Roeser, D, Rudolph, M.G.
Deposit date:2005-07-29
Release date:2005-12-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.73 Å)
Cite: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
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ...
Authors:Roeser, D, Rudolph, M.G.
Deposit date:2005-07-29
Release date:2005-12-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.55 Å)
Cite: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
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, DuD1MoD2 chimeric MXRA8, E1 envelope glycoprotein, ...
Authors:Zimmerman, M.I, Fremont, D.H, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID)
Deposit date:2023-05-04
Release date:2023-12-20
Method:ELECTRON MICROSCOPY (3.89 Å)
Cite: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)
Descriptor: 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, ...
Authors:Xie, X, Kohls, D.
Deposit date:2017-07-06
Release date:2017-08-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.458 Å)
Cite: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
Descriptor: 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, ...
Authors:Lukacs, C.M, Janson, C, Schuck, V, Belunis, C.
Deposit date:2010-09-07
Release date:2011-03-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite: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
Descriptor: 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, ...
Authors:Lukacs, C.M, Janson, C, Schuck, V, Belunis, C.
Deposit date:2010-09-08
Release date:2011-07-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite: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
Descriptor: hypothetical protein
Authors:Bencharit, S, Cui, C.B, Siddiqui, A, Howard-Williams, E.L, Aukhil, I.
Deposit date:2006-03-19
Release date:2006-10-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.01 Å)
Cite: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
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Sulfatase modifying factor 1
Authors:Roeser, D, Rudolph, M.G.
Deposit date:2005-07-26
Release date:2005-12-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.66 Å)
Cite: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
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Sulfatase modifying factor 1
Authors:Roeser, D, Rudolph, M.G.
Deposit date:2005-07-26
Release date:2005-12-13
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.49 Å)
Cite: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
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, CALCIUM ION, ...
Authors:Roeser, D, Rudolph, M.G.
Deposit date:2005-07-29
Release date:2005-12-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.54 Å)
Cite: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
Descriptor: 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, ...
Authors:Franklin, M.C, Carey, K.D, Vajdos, F.F, Leahy, D.J, de Vos, A.M, Sliwkowski, M.X.
Deposit date:2004-01-29
Release date:2004-04-27
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3.25 Å)
Cite: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
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ...
Authors:Lohkamp, B, Ojala, J.R.M.
Deposit date:2016-10-06
Release date:2017-04-05
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Ab initio solution of macromolecular crystal structures without direct methods.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017

223790

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