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1M0K
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BU of 1m0k by Molmil
BACTERIORHODOPSIN K INTERMEDIATE AT 1.43 A RESOLUTION
分子名称: 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, 2,10,23-TRIMETHYL-TETRACOSANE, RETINAL, ...
著者Lanyi, J.K.
登録日2002-06-13
公開日2002-09-11
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Crystallographic structure of the K intermediate of bacteriorhodopsin: conservation of free energy after photoisomerization of the retinal.
J.Mol.Biol., 321, 2002
1M0L
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BU of 1m0l by Molmil
BACTERIORHODOPSIN/LIPID COMPLEX AT 1.47 A RESOLUTION
分子名称: 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, 2,10,23-TRIMETHYL-TETRACOSANE, BACTERIORHODOPSIN, ...
著者Lanyi, J.K.
登録日2002-06-13
公開日2002-09-11
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Crystallographic structure of the K intermediate of bacteriorhodopsin: conservation of free energy after photoisomerization of the retinal.
J.Mol.Biol., 321, 2002
4J5K
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BU of 4j5k by Molmil
Crystal structure analysis of Streptomyces aureofaciens ribonuclease Sa Y51F mutant
分子名称: GLYCEROL, Guanyl-specific ribonuclease Sa, SULFATE ION
著者Urbanikova, L, Sevcik, J.
登録日2013-02-08
公開日2014-05-28
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献Contribution of hydrogen bonds to protein stability.
Protein Sci., 23, 2014
6O3S
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BU of 6o3s by Molmil
NMR solution structure of Luffin P1
分子名称: Ribosome-inactivating protein luffin P1
著者Rosengren, K.J, Payne, C.
登録日2019-02-27
公開日2019-04-24
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献An Ancient Peptide Family Buried within Vicilin Precursors.
Acs Chem.Biol., 14, 2019
6O3Q
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BU of 6o3q by Molmil
NMR solution structure of vicilin-buried peptide-8 (VBP-8)
分子名称: Vicilin
著者Rosengren, K.J, Payne, C.
登録日2019-02-27
公開日2019-04-24
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献An Ancient Peptide Family Buried within Vicilin Precursors.
Acs Chem.Biol., 14, 2019
3S41
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BU of 3s41 by Molmil
Glucokinase in complex with activator and glucose
分子名称: Glucokinase, N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide, SODIUM ION, ...
著者Liu, S.
登録日2011-05-18
公開日2011-09-14
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus
MEDCHEMCOMM, 2, 2011
6ZYX
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BU of 6zyx by Molmil
Outer Dynein Arm-Shulin complex - Shulin region from Tetrahymena thermophila
分子名称: Dynein heavy chain, outer arm protein, Dynein intermediate chain 2, ...
著者Mali, G.R, Abid Ali, F, Lau, C.K, Carter, A.P.
登録日2020-08-03
公開日2021-01-20
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (4.3 Å)
主引用文献Shulin packages axonemal outer dynein arms for ciliary targeting.
Science, 371, 2021
2PLC
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BU of 2plc by Molmil
PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C FROM LISTERIA MONOCYTOGENES
分子名称: PHOSPHATIDYLINOSITOL-SPECIFIC PHOSPHOLIPASE C
著者Heinz, D.W, Moser, J.
登録日1997-07-09
公開日1998-01-14
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of the phosphatidylinositol-specific phospholipase C from the human pathogen Listeria monocytogenes.
J.Mol.Biol., 273, 1997
7PQV
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BU of 7pqv by Molmil
MEK1 IN COMPLEX WITH COMPOUND 7
分子名称: 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ...
著者Moebitz, H.
登録日2021-09-20
公開日2022-03-16
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action.
J.Med.Chem., 65, 2022
6R0X
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BU of 6r0x by Molmil
The extracellular domain of G6b-B in complex with Fab fragment and DP12 heparin oligosaccharide.
分子名称: 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, Megakaryocyte and platelet inhibitory receptor G6b, antibody fab fragment heavy chain, ...
著者Ogg, D.J, McMiken, H.J, Howard, T.D.
登録日2019-03-13
公開日2019-09-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.13 Å)
主引用文献Heparan sulfates are critical regulators of the inhibitory megakaryocyte-platelet receptor G6b-B.
Elife, 8, 2019
6PE7
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BU of 6pe7 by Molmil
Crystal Structure of ABBV-323 FAB
分子名称: FAB Heavy Chain, FAB Light chain, SULFATE ION
著者Argiriadi, M.A.
登録日2019-06-20
公開日2019-08-14
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献CD40/anti-CD40 antibody complexes which illustrate agonist and antagonist structural switches.
BMC Mol Cell Biol, 20, 2019
6ZYW
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BU of 6zyw by Molmil
Outer Dynein Arm-Shulin complex - overall structure (Tetrahymena thermophila)
分子名称: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Dynein heavy chain, ...
著者Mali, G.R, Abid Ali, F, Lau, C.K, Carter, A.P.
登録日2020-08-03
公開日2021-01-20
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (8.78 Å)
主引用文献Shulin packages axonemal outer dynein arms for ciliary targeting.
Science, 371, 2021
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
8UF2
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BU of 8uf2 by Molmil
Apo SOS2 crystal structure in P1 space group
分子名称: SULFATE ION, Son of sevenless homolog 2
著者Gunn, R.J, Lawson, J.D.
登録日2023-10-03
公開日2024-01-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
8UH0
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BU of 8uh0 by Molmil
SOS2 co-crystal structure with fragment bound (compound 10)
分子名称: 8-hydroxyquinoline-2-carbonitrile, Son of sevenless homolog 2
著者Gunn, R.J, Lawson, J.D.
登録日2023-10-06
公開日2024-01-10
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
6PPM
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BU of 6ppm by Molmil
Ancestral Caspase 6
分子名称: Ancestral Caspase-6 Large Subunit, Ancestral Caspase-6 small subunit, VAL-GLU-ILE-ASP Inhibitor
著者Clark, A.C.
登録日2019-07-08
公開日2019-11-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Resurrection of ancestral effector caspases identifies novel networks for evolution of substrate specificity.
Biochem.J., 476, 2019
8UC9
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BU of 8uc9 by Molmil
SOS2 co-crystal structure with fragment bound (compound 9)
分子名称: 7-chloroquinolin-4-amine, Son of sevenless homolog 2
著者Gunn, R.J, Lawson, J.D.
登録日2023-09-26
公開日2024-01-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
6PE9
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BU of 6pe9 by Molmil
Crystal Structure of CD40 complexed to FAB516
分子名称: FAB Heavy chain, FAB Light chain, SULFATE ION, ...
著者Argiriadi, M.A.
登録日2019-06-20
公開日2019-08-14
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.13 Å)
主引用文献CD40/anti-CD40 antibody complexes which illustrate agonist and antagonist structural switches.
BMC Mol Cell Biol, 20, 2019
6WPV
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BU of 6wpv by Molmil
Solution NMR structure of the orbitide xanthoxycyclin D
分子名称: Xanthoxycyclin D
著者Rosengren, K.J, Payne, C.D.
登録日2020-04-28
公開日2020-08-26
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献The genetic origin of evolidine, the first cyclopeptide discovered in plants, and related orbitides.
J.Biol.Chem., 295, 2020
3SQF
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BU of 3sqf by Molmil
Crystal structure of monomeric M-PMV retroviral protease
分子名称: Protease
著者Jaskolski, M, Kazmierczyk, M, Gilski, M, Krzywda, S, Pichova, I, Zabranska, H, Khatib, F, DiMaio, F, Cooper, S, Thompson, J, Popovic, Z, Baker, D, Group, Foldit Contenders
登録日2011-07-05
公開日2011-09-21
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.6324 Å)
主引用文献Crystal structure of a monomeric retroviral protease solved by protein folding game players.
Nat.Struct.Mol.Biol., 18, 2011
6XQW
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BU of 6xqw by Molmil
Crystal Structure of MaliM03 Fab in complex with Pfmsp1-19
分子名称: MaliM03 Fab Heavy Chain, MaliM03 Fab Light Chain, Pfmsp1-19
著者Singh, S, Pancera, M.
登録日2020-07-10
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.991 Å)
主引用文献Multimeric antibodies from antigen-specific human IgM+ memory B cells restrict Plasmodium parasites.
J.Exp.Med., 218, 2021
6XEH
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BU of 6xeh by Molmil
Solution NMR Structure of DE NOVO DESIGNED Rossmann 2x3 Fold Protein r2x3_168, Northeast Structural Genomics Consortium (NESG) Target OR386
分子名称: DE NOVO DESIGNED OR386
著者Liu, G, Montelione, G.T, Northeast Structural Genomics Consortium (NESG)
登録日2020-06-12
公開日2020-08-05
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Role of backbone strain in de novo design of complex alpha/beta protein structures Accurate de novo design of asymetric alpha/beta proteins with ten or more secondary structure elements requires consideration of backbone strain Design principle proposed from designed larger alpha/beta-proteins not folded as designed: Consistency between local, non-local, and global structures
To Be Published
3CIZ
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BU of 3ciz by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments
分子名称: 2-amino-5-bromobenzoic acid, RNA-directed RNA polymerase, ZINC ION
著者Hendle, j.
登録日2008-03-12
公開日2008-04-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
7Z5X
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BU of 7z5x by Molmil
ROS1 with AstraZeneca ligand 2
分子名称: (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, Proto-oncogene tyrosine-protein kinase ROS
著者Hargreaves, D.
登録日2022-03-10
公開日2022-08-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.035 Å)
主引用文献Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
5DH4
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BU of 5dh4 by Molmil
PDE10 complexed with 5-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
分子名称: 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine, MAGNESIUM ION, ...
著者Yan, Y.
登録日2015-08-29
公開日2016-01-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 26, 2016

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