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7CIB
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BU of 7cib by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: 2-oxidanyl-4-phenyl-benzoic acid, DIMETHYL SULFOXIDE, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
著者Baker, L.M, Mima, M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
7CI7
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BU of 7ci7 by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: (2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Mima, M, Baker, L.M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
5GUE
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BU of 5gue by Molmil
Crystal structure of CotB2 (GGSPP/Mg2+-Bound Form) from Streptomyces melanosporofaciens
分子名称: Cyclooctat-9-en-7-ol synthase, MAGNESIUM ION, phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-phosphinic acid
著者Tomita, T, Kim, S.-Y, Ozaki, T, Yoshida, A, Kuzuyama, T, Nishiyama, M.
登録日2016-08-28
公開日2017-06-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Insights into the CotB2-Catalyzed Cyclization of Geranylgeranyl Diphosphate to the Diterpene Cyclooctat-9-en-7-ol
ACS Chem. Biol., 12, 2017
5GUC
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BU of 5guc by Molmil
Crystal structure of CotB2 (apo form) from Streptomyces melanosporofaciens
分子名称: Cyclooctat-9-en-7-ol synthase, FORMIC ACID
著者Tomita, T, Kim, S.-Y, Ozaki, T, Yoshida, A, Kuzuyama, T, Nishiyama, M.
登録日2016-08-28
公開日2017-06-07
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Insights into the CotB2-Catalyzed Cyclization of Geranylgeranyl Diphosphate to the Diterpene Cyclooctat-9-en-7-ol
ACS Chem. Biol., 12, 2017
7CIA
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BU of 7cia by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: 4-HYDROXY-BENZOIC ACID METHYL ESTER, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Baker, L.M, Mima, M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
7CI8
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BU of 7ci8 by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: (1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol, MAGNESIUM ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
著者Mima, M, Baker, L.M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
7CIE
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BU of 7cie by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: (2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Baker, L.M, Mima, M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
7CI6
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BU of 7ci6 by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: (1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
著者Mima, M, Baker, L.M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
7CI4
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BU of 7ci4 by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: (2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide, CHLORIDE ION, MAGNESIUM ION, ...
著者Mima, M, Baker, L.M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
7CIC
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BU of 7cic by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: 2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Baker, L.M, Mima, M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
7CI9
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BU of 7ci9 by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: 1,2-ETHANEDIOL, 2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol, PHOSPHATE ION, ...
著者Mima, M, Baker, L.M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
7CI5
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BU of 7ci5 by Molmil
Crystal structure of P.aeruginosa LpxC in complex with inhibitor
分子名称: (3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
著者Mima, M, Baker, L.M, Surgenor, A, Robertson, A.
登録日2020-07-07
公開日2020-12-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.
J.Med.Chem., 63, 2020
6KRU
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BU of 6kru by Molmil
Crystal structure of mouse IgG2b Fc
分子名称: Ig gamma-2B chain C region, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
著者Taniguchi, Y, Satoh, T, Yagi, H, Kato, K.
登録日2019-08-22
公開日2020-01-22
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献On-Membrane Dynamic Interplay between Anti-GM1 IgG Antibodies and Complement Component C1q.
Int J Mol Sci, 21, 2019
3UIX
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BU of 3uix by Molmil
Crystal structure of Pim1 kinase in complex with small molecule inhibitor
分子名称: 2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol, CALCIUM ION, CHLORIDE ION, ...
著者Parker, L.J.
登録日2011-11-06
公開日2012-04-11
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A novel pim-1 kinase inhibitor targeting residues that bind the substrate Peptide.
J.Mol.Biol., 417, 2012
7C3G
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BU of 7c3g by Molmil
Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134
分子名称: 1,2-ETHANEDIOL, Activin receptor type-1, SULFATE ION, ...
著者Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M.
登録日2020-05-12
公開日2021-03-03
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.802 Å)
主引用文献Novel bicyclic pyrazoles as potent ALK2 (R206H) inhibitors for the treatment of fibrodysplasia ossificans progressiva.
Bioorg.Med.Chem.Lett., 38, 2021
7CDC
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BU of 7cdc by Molmil
Crystal structure of LSD1-CoREST in complex with PRSFLVRRP peptide
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ...
著者Kikuchi, M, Kitagawa, H, Sato, S, Umezawa, N, Higuchi, T, Umehara, T.
登録日2020-06-19
公開日2021-06-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity.
J.Med.Chem., 64, 2021
7CDF
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BU of 7cdf by Molmil
Crystal structure of LSD1-CoREST in complex with PRSFLVRRK peptide
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ...
著者Kikuchi, M, Kitagawa, H, Sato, S, Umezawa, N, Higuchi, T, Umehara, T.
登録日2020-06-19
公開日2021-06-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity.
J.Med.Chem., 64, 2021
7CDG
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BU of 7cdg by Molmil
Crystal structure of LSD1-CoREST in complex with PRSFLVRRR peptide
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ...
著者Kikuchi, M, Kitagawa, H, Sato, S, Umezawa, N, Higuchi, T, Umehara, T.
登録日2020-06-19
公開日2021-06-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity.
J.Med.Chem., 64, 2021
7CDD
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BU of 7cdd by Molmil
Crystal structure of LSD1-CoREST in complex with PRSFLVRR peptide
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ...
著者Kikuchi, M, Kitagawa, H, Sato, S, Umezawa, N, Higuchi, T, Umehara, T.
登録日2020-06-19
公開日2021-06-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity.
J.Med.Chem., 64, 2021
7CDE
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BU of 7cde by Molmil
Crystal structure of LSD1-CoREST in complex with PRSFLVRKR peptide
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Lysine-specific histone demethylase 1A, ...
著者Kikuchi, M, Kitagawa, H, Sato, S, Umezawa, N, Higuchi, T, Umehara, T.
登録日2020-06-19
公開日2021-06-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Structure-Based Identification of Potent Lysine-Specific Demethylase 1 Inhibitor Peptides and Temporary Cyclization to Enhance Proteolytic Stability and Cell Growth-Inhibitory Activity.
J.Med.Chem., 64, 2021
3UMX
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BU of 3umx by Molmil
Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indol-3-yl)methylene]-7-(azepan-1-ylmethyl)-6-hydroxybenzofuran-3(2H)-one
分子名称: (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one, Proto-oncogene serine/threonine-protein kinase pim-1, SULFATE ION
著者Parker, L.J, Handa, N, Yokoyama, S.
登録日2011-11-15
公開日2012-08-08
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor
Acta Crystallogr.,Sect.F, 68, 2012
3WWR
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BU of 3wwr by Molmil
Crystal structure of the human vitamin D receptor ligand binding domain complexed with 1-((((1S,2R,6R,Z)-2,6-dihydroxy-4-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-3-methylenecyclohexyl)oxy)methyl)cyclopropanecarbonitrile
分子名称: 1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile, Vitamin D3 receptor
著者Kakuda, S, Takimoto-Kamimura, M.
登録日2014-06-27
公開日2014-12-31
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.18 Å)
主引用文献Synthesis and biological activities of vitamin D3 derivatives with cyanoalkyl side chain at C-2 position.
J.Steroid Biochem.Mol.Biol., 148, 2015
6JUX
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BU of 6jux by Molmil
Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-71807
分子名称: 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine, Activin receptor type-1, SULFATE ION
著者Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M.
登録日2019-04-15
公開日2020-04-15
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural Basis of Activin Receptor-Like Kinase 2 (R206H) Inhibition by Bis-heteroaryl Pyrazole-Based Inhibitors for the Treatment of Fibrodysplasia Ossificans Progressiva Identified by the Integration of Ligand-Based and Structure-Based Drug Design Approaches.
Acs Omega, 5, 2020
5Z25
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BU of 5z25 by Molmil
Trimeric Alpha-Helix-Inserted Circular Permutant of Cytochrome c555
分子名称: Cytochrome c552, HEME C, TETRAETHYLENE GLYCOL
著者Oda, A, Nagao, S, Yamanaka, M, Ueda, I, Shibata, N, Higuchi, Y, Hirota, S.
登録日2017-12-28
公開日2018-03-07
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Construction of a Triangle-Shaped Trimer and a Tetrahedron Using an alpha-Helix-Inserted Circular Permutant of Cytochrome c555.
Chem Asian J, 13, 2018
3PAZ
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BU of 3paz by Molmil
REDUCED NATIVE PSEUDOAZURIN FROM A. FAECALIS
分子名称: COPPER (II) ION, PSEUDOAZURIN
著者Adman, E.T, Libeu, C.A.P.
登録日1997-02-20
公開日1997-08-20
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997

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