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6XDS
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BU of 6xds by Molmil
Crystal structure of MBP-TREM2 Ig domain fusion with fragment, 2-((4-bromophenyl)amino)ethan-1-ol
分子名称: 2-[(4-bromophenyl)amino]ethan-1-ol, DIMETHYL SULFOXIDE, Sugar ABC transporter substrate-binding protein,Triggering receptor expressed on myeloid cells 2, ...
著者Su, H.P.
登録日2020-06-11
公開日2021-02-17
実験手法X-RAY DIFFRACTION (1.466 Å)
主引用文献Development of a robust crystallization platform for immune receptor TREM2 using a crystallization chaperone strategy.
Protein Expr.Purif., 179, 2021
4PPI
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BU of 4ppi by Molmil
Crystal structure of Bcl-xL hexamer
分子名称: Bcl-2-like protein 1, GLYCEROL
著者Sreekanth, R, Yoon, H.S.
登録日2014-02-27
公開日2015-03-04
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.851 Å)
主引用文献Structural transition in Bcl-xL and its potential association with mitochondrial calcium ion transport
Sci Rep, 5, 2015
4D3V
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BU of 4d3v by Molmil
Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide
分子名称: CHLORIDE ION, GLYCEROL, N-PROPANOL, ...
著者Holden, J.K, Poulos, T.L.
登録日2014-10-23
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 58, 2015
4D3J
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BU of 4d3j by Molmil
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6,6'-(2,2'-(5-amino-1,3-phenylene)bis(ethane-2,1-diyl))bis(4- methylpyridin-2-amine)
分子名称: 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine), CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Holden, J.K, Poulos, T.L.
登録日2014-10-22
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 58, 2015
4D3M
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BU of 4d3m by Molmil
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(2-(4-methyl-6-(methylamino)pyridin-2-yl)ethyl)benzonitrile
分子名称: 3-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-5-{2-[4-METHYL-6-(METHYLAMINO)PYRIDIN-2-YL]ETHYL}BENZONITRILE, CHLORIDE ION, GLYCEROL, ...
著者Holden, J.K, Poulos, T.L.
登録日2014-10-23
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.741 Å)
主引用文献Structure-based design of bacterial nitric oxide synthase inhibitors.
J. Med. Chem., 58, 2015
4D3K
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BU of 4d3k by Molmil
Structure of Bacillus subtilis nitric oxide synthase in complex with 6,6'-((5-(3-aminopropyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4- methylpyridin-2-amine)
分子名称: 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Holden, J.K, Poulos, T.L.
登録日2014-10-22
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.017 Å)
主引用文献Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 58, 2015
4D3N
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BU of 4d3n by Molmil
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-((2-(pyridin-2-yl)ethyl)amino)benzonitrile
分子名称: 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile, GLYCEROL, N-PROPANOL, ...
著者Holden, J.K, Poulos, T.L.
登録日2014-10-23
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Structure-based design of bacterial nitric oxide synthase inhibitors.
J. Med. Chem., 58, 2015
4D3I
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BU of 4d3i by Molmil
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6,6'-((5-(aminomethyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4- methylpyridin-2-amine)
分子名称: 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), GLYCEROL, N-PROPANOL, ...
著者Holden, J.K, Poulos, T.L.
登録日2014-10-22
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 58, 2015
4D3T
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BU of 4d3t by Molmil
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide
分子名称: CHLORIDE ION, GLYCEROL, N-PROPANOL, ...
著者Holden, J.K, Poulos, T.L.
登録日2014-10-23
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 58, 2015
4D3U
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BU of 4d3u by Molmil
Structure of Bacillus subtilis Nitric Oxide Synthase H128S in complex with N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide
分子名称: CHLORIDE ION, GLYCEROL, N-PROPANOL, ...
著者Holden, J.K, Poulos, T.L.
登録日2014-10-23
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.981 Å)
主引用文献Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 58, 2015
4DH6
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BU of 4dh6 by Molmil
Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide
分子名称: (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide, Beta-secretase 1, GLYCEROL, ...
著者Sickmier, E.A.
登録日2012-01-27
公開日2012-04-18
最終更新日2013-07-03
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid.
J.Med.Chem., 55, 2012
4DI2
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BU of 4di2 by Molmil
Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37
分子名称: (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL
著者Whittington, D.A, Long, A.M.
登録日2012-01-30
公開日2012-10-10
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J.Med.Chem., 55, 2012
8JT8
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BU of 8jt8 by Molmil
Crystal structure of 5-HT2AR in complex with (R)-IHCH-7179
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ...
著者Chen, Z, Fan, L, Wang, S.
登録日2023-06-21
公開日2024-02-28
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Flexible scaffold-based cheminformatics approach for polypharmacological drug design.
Cell, 187, 2024
4D3O
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BU of 4d3o by Molmil
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-(3-(2-(1H-Pyrrolo(2,3-b)pyridin-6-yl)ethyl)-5-(aminomethyl) phenethyl)-4-methylpyridin-2-amine
分子名称: 6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine, CHLORIDE ION, GLYCEROL, ...
著者Holden, J.K, Poulos, T.L.
登録日2014-10-23
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 58, 2015
7VJN
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BU of 7vjn by Molmil
Crystal structure of anti-CRISPR-associated protein Aca1 in Pseudomonas phage JBD30
分子名称: anti-CRISPR-associated protein Aca1
著者Liu, Y.H, Zhang, L.S, Wu, B.X, Huang, H.D.
登録日2021-09-28
公開日2021-10-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.799 Å)
主引用文献Structural basis for anti-CRISPR repression mediated by bacterial operon proteins Aca1 and Aca2.
J.Biol.Chem., 297, 2021
2CMH
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BU of 2cmh by Molmil
Crystal Structure of Spermidine Synthase from Helicobacter Pylori
分子名称: SPERMIDINE SYNTHASE
著者Sun, Y.-J, Lu, P.-K.
登録日2006-05-08
公開日2007-05-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structure of Helicobacter Pylori Spermidine Synthase: A Rossmann-Like Fold with a Distinct Active Site
Proteins: Struct., Funct., Bioinf., 67, 2007
2CMG
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BU of 2cmg by Molmil
Crystal Structure of Spermidine Synthase from Helicobacter Pylori
分子名称: SPERMIDINE SYNTHASE
著者sun, y.-j, lu, p.-k.
登録日2006-05-08
公開日2007-05-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal Structure of Helicobacter Pylori Spermidine Synthase: A Rossmann-Like Fold with a Distinct Active Site
Proteins: Struct., Funct., Bioinf., 67, 2007
4JXT
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BU of 4jxt by Molmil
CID of human RPRD1A in complex with a phosphorylated peptide from RPB1-CTD
分子名称: DNA-directed RNA polymerase II subunit RPB1, Regulation of nuclear pre-mRNA domain-containing protein 1A, UNKNOWN ATOM OR ION
著者Ni, Z, Xu, C, Tempel, W, El Bakkouri, M, Loppnau, P, Guo, X, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Min, J, Greenblatt, J.F, Structural Genomics Consortium (SGC)
登録日2013-03-28
公開日2013-11-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献RPRD1A and RPRD1B are human RNA polymerase II C-terminal domain scaffolds for Ser5 dephosphorylation.
Nat.Struct.Mol.Biol., 21, 2014
3N07
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BU of 3n07 by Molmil
Structure of putative 3-deoxy-D-manno-octulosonate 8-phosphate phosphatase from Vibrio cholerae
分子名称: 3-deoxy-D-manno-octulosonate 8-phosphate phosphatase, MAGNESIUM ION
著者Liu, W, Ramagopal, U.A, Toro, R, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2010-05-13
公開日2010-08-04
最終更新日2021-02-10
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Structural basis for the divergence of substrate specificity and biological function within HAD phosphatases in lipopolysaccharide and sialic acid biosynthesis.
Biochemistry, 52, 2013
6O3N
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BU of 6o3n by Molmil
Cross-alpha Amyloid-like Structure alphaAmA
分子名称: Cross-alpha Amyloid-like Structure alphaAmA
著者Zhang, S.-Q, Liu, L, DeGrado, W.F.
登録日2019-02-26
公開日2019-03-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.7 Å)
主引用文献Designed peptides that assemble into cross-alpha amyloid-like structures
Nat. Chem. Biol., 14, 2018
4YTI
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BU of 4yti by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease
分子名称: (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide, Tyrosine-protein kinase JAK2
著者Zuccola, H.J, Ledeboer, M.
登録日2015-03-17
公開日2015-08-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
4YTC
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BU of 4ytc by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease
分子名称: N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine, Tyrosine-protein kinase JAK2
著者Zuccola, H.J, Ledeboer, M.
登録日2015-03-17
公開日2015-08-12
最終更新日2015-10-07
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
4YTH
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BU of 4yth by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases
分子名称: N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide, Tyrosine-protein kinase JAK2
著者Ledeboer, M.W, Zuccola, H.J.
登録日2015-03-17
公開日2015-08-12
最終更新日2016-07-20
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
3MN1
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BU of 3mn1 by Molmil
Crystal structure of probable yrbi family phosphatase from pseudomonas syringae pv.phaseolica 1448a
分子名称: CHLORIDE ION, probable yrbi family phosphatase
著者Patskovsky, Y, Ramagopal, U, Toro, R, Freeman, J, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2010-04-20
公開日2010-04-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural basis for the divergence of substrate specificity and biological function within HAD phosphatases in lipopolysaccharide and sialic acid biosynthesis.
Biochemistry, 52, 2013
4YTF
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BU of 4ytf by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases
分子名称: N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide, Tyrosine-protein kinase JAK2
著者Farmer, L, Ledeboer, M.W, Zuccola, H.J.
登録日2015-03-17
公開日2015-08-12
最終更新日2015-10-07
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015

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