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5VDQ
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BU of 5vdq by Molmil
Human cyclic GMP-AMP synthase (cGAS) in complex with 2',5'-GpAp
分子名称: 2',5'-GpAp, Cyclic GMP-AMP synthase, ZINC ION
著者Byrnes, L.J, Hall, J.D.
登録日2017-04-03
公開日2017-09-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.246 Å)
主引用文献The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.
Protein Sci., 26, 2017
6LHM
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BU of 6lhm by Molmil
Structure of human PYCR2
分子名称: Pyrroline-5-carboxylate reductase 2
著者Baburajendran, N.
登録日2019-12-09
公開日2020-10-28
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Loss of PYCR2 Causes Neurodegeneration by Increasing Cerebral Glycine Levels via SHMT2.
Neuron, 107, 2020
7T7A
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BU of 7t7a by Molmil
Crystal Structure of Human SHOC2: A Leucine-Rich Repeat Protein
分子名称: Leucine-rich repeat protein SHOC-2, MAGNESIUM ION, NITRATE ION
著者Hajian, B, Lemke, C, Kwon, J, Bian, Y, Fuller, C, Aguirre, J.
登録日2021-12-14
公開日2022-05-04
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Structure-function analysis of the SHOC2-MRAS-PP1C holophosphatase complex.
Nature, 609, 2022
8DS5
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BU of 8ds5 by Molmil
X-ray structure of the MK5890 Fab - CD27 antibody-antigen complex
分子名称: CADMIUM ION, CD27 antigen, MK-5890 Fab heavy chain, ...
著者Fischmann, T.O.
登録日2022-07-21
公開日2022-09-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.926 Å)
主引用文献Preclinical characterization and clinical translation of pharmacodynamic markers for MK-5890: a human CD27 activating antibody for cancer immunotherapy.
J Immunother Cancer, 10, 2022
7UPI
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BU of 7upi by Molmil
Cryo-EM structure of SHOC2-PP1c-MRAS holophosphatase complex
分子名称: CHLORIDE ION, GUANOSINE-5'-TRIPHOSPHATE, Leucine-rich repeat protein SHOC-2, ...
著者Fuller, J.R, Hajian, B, Lemke, C, Kwon, J, Bian, Y, Aguirre, A.
登録日2022-04-15
公開日2022-05-04
最終更新日2024-06-12
実験手法ELECTRON MICROSCOPY (2.89 Å)
主引用文献Structure-function analysis of the SHOC2-MRAS-PP1C holophosphatase complex.
Nature, 609, 2022
8QVS
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BU of 8qvs by Molmil
Crystal structure of Ompk36 GD at 3500 eV based on a combination of spherical harmonics and analytical absorption corrections
分子名称: OmpK36, SULFATE ION
著者Duman, R, Wagner, A, Beis, K, Wong, J.
登録日2023-10-18
公開日2024-06-19
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions.
J.Appl.Crystallogr., 57, 2024
8QUR
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BU of 8qur by Molmil
Crystal structure of Ompk36 GD at 3500 eV with no absorption corrections
分子名称: OmpK36, SULFATE ION
著者Duman, R, Wagner, A, Beis, K, Wong, J.
登録日2023-10-16
公開日2024-06-19
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions.
J.Appl.Crystallogr., 57, 2024
8QUQ
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BU of 8quq by Molmil
Crystal structure of Ompk36 GD at 3500 eV based on spherical harmonics absorption corrections
分子名称: OmpK36, SULFATE ION
著者Duman, R, Wagner, A, Beis, K, Wong, J.
登録日2023-10-16
公開日2024-06-19
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions.
J.Appl.Crystallogr., 57, 2024
8QVV
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BU of 8qvv by Molmil
Crystal structure of Ompk36 GD at 3500 eV based on analytical absorption corrections
分子名称: OmpK36, SULFATE ION
著者Duman, R, Wagner, A, Beis, K, Wong, J.
登録日2023-10-18
公開日2024-06-19
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions.
J.Appl.Crystallogr., 57, 2024
4XX4
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BU of 4xx4 by Molmil
Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium
分子名称: (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
著者Orth, P.
登録日2015-01-29
公開日2015-02-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors.
Bioorg. Med. Chem. Lett., 25, 2015
4XX3
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BU of 4xx3 by Molmil
Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide, Renin
著者Orth, P.
登録日2015-01-29
公開日2015-02-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors.
Bioorg. Med. Chem. Lett., 25, 2015
3JSU
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BU of 3jsu by Molmil
Quadruple mutant(N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase(PFDHFR-TS) complexed with QN254, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine, Dihydrofolate reductase-thymidylate synthase, ...
著者Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Yuthavong, Y, Diagana, T.T.
登録日2009-09-11
公開日2010-07-28
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Preclinical evaluation of the antifolate QN254, 5-chloro- N'6'-(2,5-dimethoxy-benzyl)-quinazoline-2,4,6-triamine, as an antimalarial drug candidate
Antimicrob.Agents Chemother., 54, 2010
4QPQ
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BU of 4qpq by Molmil
Mechanistic basis of plasmid-specific DNA binding of the F plasmid regulatory protein, TraM
分子名称: Relaxosome protein TraM, sbmA DNA1, sbmA DNA2
著者Peng, Y, Lu, J, Wong, J, Edwards, R.A, Frost, L.S, Glover, J.N.M.
登録日2014-06-24
公開日2014-09-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.106 Å)
主引用文献Mechanistic Basis of Plasmid-Specific DNA Binding of the F Plasmid Regulatory Protein, TraM.
J.Mol.Biol., 426, 2014
4QPO
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BU of 4qpo by Molmil
Mechanistic basis of plasmid-specific DNA binding of the F plasmid regulatory protein, TraM
分子名称: PHOSPHATE ION, Relaxosome protein TraM
著者Peng, Y, Lu, J, Wong, J, Edwards, R.A, Frost, L.S, Glover, J.N.M.
登録日2014-06-24
公開日2014-09-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.999 Å)
主引用文献Mechanistic Basis of Plasmid-Specific DNA Binding of the F Plasmid Regulatory Protein, TraM.
J.Mol.Biol., 426, 2014
6NAO
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BU of 6nao by Molmil
Discovery of a high affinity inhibitor of cGAS
分子名称: (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION
著者Hall, J.
登録日2018-12-06
公開日2018-12-19
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (3.23 Å)
主引用文献Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
8GU0
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BU of 8gu0 by Molmil
Crystal structure of a fungal halogenase RadH
分子名称: CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Non-heme halogenase radH, ...
著者Jiang, S.M, Brown, C.J.
登録日2022-09-09
公開日2023-07-26
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Further Characterization of Fungal Halogenase RadH and Its Homologs.
Biomolecules, 13, 2023
6RCP
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BU of 6rcp by Molmil
Crystal structure of the OmpK36 clinical isolate ST258 from Klebsiella pneumonia
分子名称: OmpK36
著者Beis, K, Romano, M, Kwong, J.
登録日2019-04-11
公開日2019-09-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.231 Å)
主引用文献OmpK36-mediated Carbapenem resistance attenuates ST258 Klebsiella pneumoniae in vivo.
Nat Commun, 10, 2019
6RCK
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BU of 6rck by Molmil
Crystal structure of the OmpK36 GD insertion chimera from Klebsiella pneumonia
分子名称: (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, LAURYL DIMETHYLAMINE-N-OXIDE, ...
著者Beis, K, Romano, M, Kwong, J.
登録日2019-04-11
公開日2019-09-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.029 Å)
主引用文献OmpK36-mediated Carbapenem resistance attenuates ST258 Klebsiella pneumoniae in vivo.
Nat Commun, 10, 2019
6RD3
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BU of 6rd3 by Molmil
Crystal structure of the wild type OmpK36 from Klebsiella pneumonia
分子名称: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, MAGNESIUM ION, OmpK36
著者Beis, K, Romano, M, Kwong, J.
登録日2019-04-12
公開日2019-09-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献OmpK36-mediated Carbapenem resistance attenuates ST258 Klebsiella pneumoniae in vivo.
Nat Commun, 10, 2019
5IZQ
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BU of 5izq by Molmil
Crystal structure of human folate receptor alpha in complex with novel antifolate AGF183
分子名称: Folate receptor alpha, N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid
著者Ke, J, Gu, X, Brunzelle, J.S, Xu, H.E, Melcher, K.
登録日2016-03-25
公開日2016-08-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.6 Å)
主引用文献Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis.
J.Med.Chem., 59, 2016
3L59
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BU of 3l59 by Molmil
Structure of BACE Bound to SCH710413
分子名称: (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID
著者Strickland, C, Zhu, Z.
登録日2009-12-21
公開日2010-02-16
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
3L58
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Structure of BACE Bound to SCH589432
分子名称: Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
著者Strickland, C, Zhu, Z.
登録日2009-12-21
公開日2010-02-16
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
8TV4
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BU of 8tv4 by Molmil
NMR structure of temporin L in solution
分子名称: Temporin-1Tl peptide
著者McShan, A.C, Jia, R, Halim, M.A.
登録日2023-08-17
公開日2023-09-06
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Antiviral peptides inhibiting the main protease of SARS-CoV-2 investigated by computational screening and in vitro protease assay.
J.Pept.Sci., 30, 2024
3WX6
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BU of 3wx6 by Molmil
Crystal structure of Type Six Secretion System protein
分子名称: Uncharacterized protein
著者Jobichen, C, Sivaraman, J.
登録日2014-07-17
公開日2015-03-04
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Extended Loop Region of Hcp1 is Critical for the Assembly and Function of Type VI Secretion System in Burkholderia pseudomallei.
Sci Rep, 5, 2015
7D0P
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BU of 7d0p by Molmil
Crystal structure of human HBO1-BRPF2 in complex with propionyl-coenzyme A
分子名称: BRD1 protein, CHLORIDE ION, Histone acetyltransferase KAT7, ...
著者Li, W, Ding, J.
登録日2020-09-11
公開日2021-07-07
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献HBO1 is a versatile histone acyltransferase critical for promoter histone acylations.
Nucleic Acids Res., 49, 2021

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