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3V8T
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Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 477
分子名称: 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
著者McLean, L.R, Zhang, Y.
登録日2011-12-23
公開日2012-05-02
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3V8W
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Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 469
分子名称: 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
著者McLean, L.R, Zhang, Y.
登録日2011-12-23
公開日2012-05-02
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
7TBI
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BU of 7tbi by Molmil
Composite structure of the S. cerevisiae nuclear pore complex (NPC)
分子名称: Dyn2, Nic96 R1, Nic96 R2, ...
著者Petrovic, S, Samanta, D, Perriches, T, Bley, C.J, Thierbach, K, Brown, B, Nie, S, Mobbs, G.W, Stevens, T.A, Liu, X, Tomaleri, G.P, Schaus, L, Hoelz, A.
登録日2021-12-22
公開日2022-06-15
最終更新日2022-06-22
実験手法ELECTRON MICROSCOPY (25 Å)
主引用文献Architecture of the linker-scaffold in the nuclear pore.
Science, 376, 2022
3JSF
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BU of 3jsf by Molmil
Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 638 at 1.93a resolution
分子名称: 7-(2-fluorobenzyl)quinolin-8-ol, Macrophage migration inhibitory factor, SULFATE ION
著者Mclean, L, Zhang, Y.
登録日2009-09-10
公開日2009-11-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening.
Bioorg.Med.Chem.Lett., 19, 2009
3JSG
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Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 707 at 1.58a resolution
分子名称: 7-(pyridin-3-ylmethyl)quinolin-8-ol, Macrophage migration inhibitory factor, SULFATE ION
著者Mclean, L, Zhang, Y.
登録日2009-09-10
公開日2009-11-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening.
Bioorg.Med.Chem.Lett., 19, 2009
3JTU
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BU of 3jtu by Molmil
Crystal structure of macrophage migration inhibitory factor (mif) with hydroxyquinoline inhibitor 708 at 1.86a resolution
分子名称: 7-(pyridin-2-ylmethyl)quinolin-8-ol, Macrophage migration inhibitory factor, SULFATE ION
著者Mclean, L, Zhang, Y.
登録日2009-09-14
公開日2009-11-10
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening.
Bioorg.Med.Chem.Lett., 19, 2009
3V5J
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BU of 3v5j by Molmil
Crystal Structure of Interleukin-2 Inducible T-cell Kinase Itk Catalytic Domain with Thienopyrazolylindole Inhibitor 090
分子名称: 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol, SULFATE ION, Tyrosine-protein kinase ITK/TSK
著者McLean, L.R, Zhang, Y.
登録日2011-12-16
公開日2012-05-02
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Bioorg.Med.Chem.Lett., 22, 2012
3KVX
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JNK3 bound to aminopyrimidine inhibitor, SR-3562
分子名称: Mitogen-activated protein kinase 10, N-[(2Z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2(1H)-ylidene]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-1-yl)aniline
著者Habel, J.E, Laughlin, J.D, LoGrasso, P.
登録日2009-11-30
公開日2009-12-22
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Synthesis, Biological Evaluation, X-ray Structure, and Pharmacokinetics of Aminopyrimidine c-jun-N-terminal Kinase (JNK) Inhibitors
J.Med.Chem., 53, 2010
7TQX
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BU of 7tqx by Molmil
CaKip3[2-482] - AMP-PNP in complex with a microtubule
分子名称: GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein, ...
著者Benoit, M.P.M.H, Asenjo, A.B, Hunter, B, Allingham, J, Sosa, H.
登録日2022-01-27
公開日2022-07-20
最終更新日2024-02-21
実験手法ELECTRON MICROSCOPY (2.8 Å)
主引用文献Kinesin-8-specific loop-2 controls the dual activities of the motor domain according to tubulin protofilament shape.
Nat Commun, 13, 2022
7TQY
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BU of 7tqy by Molmil
CaKip3[2-482] - ADP-AlFx in complex with a microtubule
分子名称: ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, ...
著者Benoit, M.P.M.H, Asenjo, A.B, Hunter, B, Allingham, J, Sosa, H.
登録日2022-01-27
公開日2022-07-20
最終更新日2024-02-21
実験手法ELECTRON MICROSCOPY (2.6 Å)
主引用文献Kinesin-8-specific loop-2 controls the dual activities of the motor domain according to tubulin protofilament shape.
Nat Commun, 13, 2022
7TR0
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BU of 7tr0 by Molmil
CaKip3[2-436] - AMP-PNP in complex with a microtubule
分子名称: GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein, ...
著者Benoit, M.P.M.H, Asenjo, A.B, Hunter, B, Allingham, J, Sosa, H.
登録日2022-01-27
公開日2022-07-20
最終更新日2024-02-21
実験手法ELECTRON MICROSCOPY (2.7 Å)
主引用文献Kinesin-8-specific loop-2 controls the dual activities of the motor domain according to tubulin protofilament shape.
Nat Commun, 13, 2022
4MHF
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BU of 4mhf by Molmil
Crystal structure of a TRAP periplasmic solute binding protein from Polaromonas sp. JS666 (Bpro_3107), target EFI-510173, with bound alpha/beta D-Glucuronate, space group P21
分子名称: TRAP dicarboxylate transporter, DctP subunit, alpha-D-glucopyranuronic acid, ...
著者Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2013-08-29
公開日2013-09-18
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
4MCO
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BU of 4mco by Molmil
Crystal structure of a TRAP periplasmic solute binding protein from Rhodoferax ferrireducens (Rfer_1840), target EFI-510211, with bound malonate
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MALONATE ION, TRAP dicarboxylate transporter-DctP subunit
著者Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2013-08-21
公開日2013-09-04
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
4MEV
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BU of 4mev by Molmil
Crystal structure of a TRAP periplasmic solute binding protein from Rhodoferax ferrireducens (Rfer_1840), Target EFI-510211, with bound malonate, space group I422
分子名称: CITRIC ACID, MALONATE ION, TRAP dicarboxylate transporter-DctP subunit
著者Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Zhao, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2013-08-27
公開日2013-09-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
8P2T
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BU of 8p2t by Molmil
Bovine naive ultralong antibody AbD08* collected at 100K
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, Antibody D08* heavy chain, Antibody D08* light chain, ...
著者Clarke, J.D, Douangamath, A, Mikolajek, H, Stuart, D.I, Owens, R.J.
登録日2023-05-16
公開日2024-07-10
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献The impact of chain-exchange on bovine ultralong immunoglobulins.
Acta Crystallographica Section F, 2024
4LN5
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BU of 4ln5 by Molmil
Crystal structure of a trap periplasmic solute binding protein from burkholderia ambifaria (Bamb_6123), TARGET EFI-510059, with bound glycerol and chloride ion
分子名称: CHLORIDE ION, GLYCEROL, TRAP dicarboxylate transporter, ...
著者Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2013-07-11
公開日2013-08-14
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
3ZBX
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BU of 3zbx by Molmil
X-ray Structure of c-Met kinase in complex with inhibitor 6-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl) quinoline.
分子名称: 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Wickersham, J, Ryan, K.
登録日2012-11-13
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
4N4U
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BU of 4n4u by Molmil
Crystal structure of ABC transporter solute binding protein BB0719 from Bordetella bronchiseptica RB50, TARGET EFI-510049
分子名称: GLYCEROL, Putative ABC transporter periplasmic solute-binding protein
著者Patskovsky, Y, Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2013-10-08
公開日2013-10-23
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
5BQF
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BU of 5bqf by Molmil
Probable 2-hydroxyacid dehydrogenase from Rhizobium etli CFN 42 in complex with NADP, HEPES and L(+)-tartaric acid
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Langner, K.M, Shabalin, I.G, Handing, K.B, Gasiorowska, O.A, Stead, M, Hillerich, B.S, Chowdhury, S, Hammonds, J, Zimmerman, M.D, Al Obaidi, N, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC)
登録日2015-05-29
公開日2015-06-17
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Probable 2-hydroxyacid dehydrogenase from Rhizobium etli CFN 42 in complex with NADP, HEPES and L-tartaric acid
to be published
4AG8
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BU of 4ag8 by Molmil
CRYSTAL STRUCTURE OF THE VEGFR2 KINASE DOMAIN IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl-vinyl)-1H- indazol-6-ylsulfanyl)-benzamide)
分子名称: AXITINIB, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2
著者McTigue, M, Wickersham, J, Pinko, C, Kania, R.S, Bender, S.
登録日2012-01-24
公開日2012-09-26
最終更新日2024-08-07
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Proc.Natl.Acad.Sci.USA, 109, 2012
4JLQ
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BU of 4jlq by Molmil
Crystal structure of human Karyopherin-beta2 bound to the PY-NLS of Saccharomyces cerevisiae NAB2
分子名称: Nuclear polyadenylated RNA-binding protein NAB2, Transportin-1
著者Sampathkumar, P, Gizzi, A, Rout, M.P, Chook, Y.M, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC), Nucleocytoplasmic Transport: a Target for Cellular Control (NPCXstals)
登録日2013-03-12
公開日2013-04-03
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Crystal structure of human Karyopherin beta 2 bound to the PY-NLS of Saccharomyces cerevisiae Nab2.
J.Struct.Funct.Genom., 14, 2013
4JPS
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BU of 4jps by Molmil
Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors
分子名称: (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
著者Knapp, M.S, Elling, R.A.
登録日2013-03-19
公開日2014-04-02
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation.
Bioorg.Med.Chem.Lett., 23, 2013
4MIJ
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BU of 4mij by Molmil
Crystal structure of a Trap periplasmic solute binding protein from Polaromonas sp. JS666 (Bpro_3107), target EFI-510173, with bound alpha/beta D-Galacturonate, space group P21
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, TRAP dicarboxylate transporter, ...
著者Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Zhao, S, Stead, M, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI)
登録日2013-08-31
公開日2013-09-18
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
6VGR
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BU of 6vgr by Molmil
Crystal Structure of Human Dipeptidase 3 in Complex with Fab of SC-003
分子名称: Dipeptidase 3, SC-003 Fab Heavy Chain, SC-003 Fab Light Chain
著者Hayashi, K, Longenecker, K.L, Vivona, S.
登録日2020-01-08
公開日2020-05-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.84 Å)
主引用文献Structure of human DPEP3 in complex with the SC-003 antibody Fab fragment reveals basis for lack of dipeptidase activity.
J.Struct.Biol., 211, 2020
6VGO
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Crystal Structure of Human Dipeptidase 3
分子名称: Dipeptidase 3
著者Hayashi, K, Longenecker, K.L, Vivona, S.
登録日2020-01-08
公開日2020-05-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Structure of human DPEP3 in complex with the SC-003 antibody Fab fragment reveals basis for lack of dipeptidase activity.
J.Struct.Biol., 211, 2020

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