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PDB: 52974 件
2VYA
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Crystal Structure of fatty acid amide hydrolase conjugated with the drug-like inhibitor PF-750
分子名称: 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid, CHLORIDE ION, FATTY-ACID AMIDE HYDROLASE 1, ...
著者Mileni, M, Johnson, D.S, Wang, Z, Everdeen, D.S, Liimatta, M, Pabst, B, Bhattacharya, K, Nugent, R.A, Kamtekar, S, Cravatt, B.F, Ahn, K, Stevens, R.C.
登録日2008-07-22
公開日2008-09-09
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Structure-Guided Inhibitor Design for Human Faah by Interspecies Active Site Conversion.
Proc.Natl.Acad.Sci.USA, 105, 2008
4IMI
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BU of 4imi by Molmil
Novel Modifications on C-terminal Domain of RNA Polymerase II can Fine- tune the Phosphatase Activity of Ssu72.
分子名称: CG14216, CTD, PHOSPHATE ION, ...
著者Luo, Y, Yogesha, S.D, Zhang, Y.
登録日2013-01-03
公開日2013-08-07
最終更新日2013-10-30
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Novel Modifications on C-terminal Domain of RNA Polymerase II Can Fine-tune the Phosphatase Activity of Ssu72.
Acs Chem.Biol., 8, 2013
2W8G
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Aplysia californica AChBP bound to in silico compound 35
分子名称: (3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE, SOLUBLE ACETYLCHOLINE RECEPTOR
著者Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Edink, E, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, de Esch, I.J.
登録日2009-01-16
公開日2009-04-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis.
J.Med.Chem., 52, 2009
7SS5
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BU of 7ss5 by Molmil
Activated SgrAI endonuclease DNA-bound dimer with Ca2+ and intact primary site DNA
分子名称: CALCIUM ION, DNA (5'-D(P*GP*GP*TP*CP*TP*TP*CP*AP*CP*AP*CP*CP*GP*GP*TP*GP*TP*GP*AP*AP*GP*AP*CP*C)-3'), SgraIR restriction enzyme
著者Shan, Z, Lyumkis, D, Horton, N.C.
登録日2021-11-09
公開日2021-12-01
最終更新日2024-06-05
実験手法ELECTRON MICROSCOPY (2.7 Å)
主引用文献Pretransition state and apo structures of the filament-forming enzyme SgrAI elucidate mechanisms of activation and substrate specificity.
J.Biol.Chem., 298, 2022
6VHY
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BU of 6vhy by Molmil
NpsA-ThdA, an artificially fused Adenylation-PCP di-domain NRPS from Klebsiella oxytoca
分子名称: 5'-deoxy-5'-({[(2R)-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine, NpsA Adenylation Domain, Non-ribosomal peptide synthetase fusion protein
著者Kreitler, D.F, Gulick, A.M.
登録日2020-01-10
公開日2020-06-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Biosynthesis, Mechanism of Action, and Inhibition of the Enterotoxin Tilimycin Produced by the Opportunistic PathogenKlebsiella oxytoca.
Acs Infect Dis., 6, 2020
1T5A
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BU of 1t5a by Molmil
Human Pyruvate Kinase M2
分子名称: 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, MAGNESIUM ION, ...
著者Dombrauckas, J.D, Santarsiero, B.D, Mesecar, A.D.
登録日2004-05-03
公開日2005-07-12
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural basis for tumor pyruvate kinase M2 allosteric regulation and catalysis.
Biochemistry, 44, 2005
5KAE
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BU of 5kae by Molmil
Crystal structure of human PI3K-gamma in complex with quinoline-containing inhibitor 5g
分子名称: 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2016-06-01
公開日2017-06-21
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery and in vivo evaluation of the potent and selective PI3K-delta inhibitors AM-0687 and AM-1430
To Be Published
3E7M
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BU of 3e7m by Molmil
Structure of murine iNOS oxygenase domain with inhibitor AR-C95791
分子名称: 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE, ...
著者Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D.
登録日2008-08-18
公開日2008-10-07
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Nat.Chem.Biol., 4, 2008
5D6S
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BU of 5d6s by Molmil
Structure of epoxyqueuosine reductase from Streptococcus thermophilus.
分子名称: COBALAMIN, Epoxyqueuosine reductase, IRON/SULFUR CLUSTER
著者Payne, K.A.P, Fisher, K, Dunstan, M.S, Sjuts, H, Leys, D.
登録日2015-08-12
公開日2015-09-23
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Epoxyqueuosine Reductase Structure Suggests a Mechanism for Cobalamin-dependent tRNA Modification.
J.Biol.Chem., 290, 2015
1JPI
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BU of 1jpi by Molmil
Phe232Leu mutant of human UROD, human uroporphyrinogen III decarboxylase
分子名称: UROPORPHYRINOGEN DECARBOXYLASE
著者Phillips, J.D, Parker, T.L, Schubert, H.L, Whitby, F.G, Hill, C.P, Kushner, J.P.
登録日2001-08-02
公開日2001-12-19
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Functional consequences of naturally occurring mutations in human uroporphyrinogen decarboxylase.
Blood, 98, 2001
6CQK
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BU of 6cqk by Molmil
Crystal Structure of mitochondrial single-stranded DNA binding proteins from S. cerevisiae, Rim1 (Form1)
分子名称: SsDNA-binding protein essential for mitochondrial genome maintenance
著者Singh, S.P, Kukshal, V, Bona, P.D, Lytle, A.K, Edwin, A, Galletto, R.
登録日2018-03-15
公開日2018-05-30
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献The mitochondrial single-stranded DNA binding protein from S. cerevisiae, Rim1, does not form stable homo-tetramers and binds DNA as a dimer of dimers.
Nucleic Acids Res., 46, 2018
5CTP
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BU of 5ctp by Molmil
Crystal structure of CK2alpha with N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound
分子名称: ACETATE ION, Casein kinase II subunit alpha, N-(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)acetamide, ...
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-24
公開日2016-11-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.033 Å)
主引用文献A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
5KAQ
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BU of 5kaq by Molmil
Crystal structure of broadly neutralizing Influenza A antibody 31.a.83 in complex with Hemagglutinin Hong Kong 1968.
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY 31.A.83 FAB HEAVY CHAIN, ANTIBODY 31.A.83 FAB LIGHT CHAIN, ...
著者Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
登録日2016-06-01
公開日2017-02-22
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (3.514 Å)
主引用文献Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
7SXT
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BU of 7sxt by Molmil
Cryo-EM structure of the SARS-CoV-2 D614G,N501Y mutant spike protein ectodomain
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein
著者Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Kim, A, Li, W, Dimitrov, D.S, Subramaniam, S.
登録日2021-11-24
公開日2021-12-29
最終更新日2022-01-05
実験手法ELECTRON MICROSCOPY (2.31 Å)
主引用文献Structural analysis of receptor binding domain mutations in SARS-CoV-2 variants of concern that modulate ACE2 and antibody binding.
Cell Rep, 37, 2021
7SY7
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BU of 7sy7 by Molmil
Cryo-EM structure of the SARS-CoV-2 D614G,N501Y,E484K,K417T mutant spike protein ectodomain bound to human ACE2 ectodomain (global refinement)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ...
著者Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Kim, A, Li, W, Dimitrov, D.S, Subramaniam, S.
登録日2021-11-24
公開日2021-12-29
実験手法ELECTRON MICROSCOPY (2.81 Å)
主引用文献Structural analysis of receptor binding domain mutations in SARS-CoV-2 variants of concern that modulate ACE2 and antibody binding.
Cell Rep, 37, 2021
7SXS
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BU of 7sxs by Molmil
Cryo-EM structure of the SARS-CoV-2 D614G,L452R mutant spike protein ectodomain
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein
著者Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Kim, A, Li, W, Dimitrov, D.S, Subramaniam, S.
登録日2021-11-24
公開日2021-12-29
最終更新日2022-01-05
実験手法ELECTRON MICROSCOPY (2.64 Å)
主引用文献Structural analysis of receptor binding domain mutations in SARS-CoV-2 variants of concern that modulate ACE2 and antibody binding.
Cell Rep, 37, 2021
2VTS
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BU of 2vts by Molmil
Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
分子名称: 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE, CELL DIVISION PROTEIN KINASE 2
著者Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J.
登録日2008-05-15
公開日2008-08-05
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
7T9K
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BU of 7t9k by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron spike protein in complex with human ACE2
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ...
著者Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Tuttle, K.S, Subramaniam, S.
登録日2021-12-19
公開日2021-12-29
最終更新日2022-05-18
実験手法ELECTRON MICROSCOPY (2.45 Å)
主引用文献SARS-CoV-2 Omicron variant: Antibody evasion and cryo-EM structure of spike protein-ACE2 complex.
Science, 375, 2022
6IC6
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BU of 6ic6 by Molmil
Human cathepsin-C in complex with cyclopropyl peptidyl nitrile inhibitor 1
分子名称: (2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
著者Hakansson, M, Logan, D.T, Korkmaz, B, Lesner, A, Wysocka, M, Gieldon, A, Gauthier, F, Jenne, D, Lauritzen, C, Pedersen, J.
登録日2018-12-02
公開日2019-04-24
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.898 Å)
主引用文献Structure-based design and in vivo anti-arthritic activity evaluation of a potent dipeptidyl cyclopropyl nitrile inhibitor of cathepsin C.
Biochem. Pharmacol., 164, 2019
7SY5
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BU of 7sy5 by Molmil
Cryo-EM structure of the SARS-CoV-2 D614G,N501Y,E484K,K417N mutant spike protein ectodomain bound to human ACE2 ectodomain (global refinement)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ...
著者Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Kim, A, Li, W, Dimitrov, D.S, Subramaniam, S.
登録日2021-11-24
公開日2021-12-29
最終更新日2022-01-05
実験手法ELECTRON MICROSCOPY (2.59 Å)
主引用文献Structural analysis of receptor binding domain mutations in SARS-CoV-2 variants of concern that modulate ACE2 and antibody binding.
Cell Rep, 37, 2021
7SY3
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BU of 7sy3 by Molmil
Cryo-EM structure of the SARS-CoV-2 D614G,N501Y,E484K mutant spike protein ectodomain bound to human ACE2 ectodomain (global refinement)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ...
著者Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Kim, A, Li, W, Dimitrov, D.S, Subramaniam, S.
登録日2021-11-24
公開日2021-12-29
最終更新日2022-01-05
実験手法ELECTRON MICROSCOPY (2.95 Å)
主引用文献Structural analysis of receptor binding domain mutations in SARS-CoV-2 variants of concern that modulate ACE2 and antibody binding.
Cell Rep, 37, 2021
7ZNY
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BU of 7zny by Molmil
Cryo-EM structure of the canine distemper virus tetrameric attachment glycoprotein
分子名称: Hemagglutinin glycoprotein
著者Kalbermatter, D, Jeckelmann, J.-M, Wyss, M, Plattet, P, Fotiadis, D.
登録日2022-04-23
公開日2023-02-08
最終更新日2023-02-15
実験手法ELECTRON MICROSCOPY (3.26 Å)
主引用文献Structure and supramolecular organization of the canine distemper virus attachment glycoprotein.
Proc.Natl.Acad.Sci.USA, 120, 2023
7SXZ
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BU of 7sxz by Molmil
Cryo-EM structure of the SARS-CoV-2 D614G,L452R mutant spike protein ectodomain bound to human ACE2 ectodomain (global refinement)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ...
著者Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Kim, A, Li, W, Dimitrov, D.S, Subramaniam, S.
登録日2021-11-24
公開日2021-12-29
最終更新日2022-01-05
実験手法ELECTRON MICROSCOPY (2.61 Å)
主引用文献Structural analysis of receptor binding domain mutations in SARS-CoV-2 variants of concern that modulate ACE2 and antibody binding.
Cell Rep, 37, 2021
3EJQ
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Golgi alpha-Mannosidase II in complex with 5-substitued swainsonine analog: (5R)-5-[2'-oxo-2'-(4-methylphenyl)ethyl]-swainsonine
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, 1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kuntz, D.A, Rose, D.R.
登録日2008-09-18
公開日2009-10-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structural Investigation of the Binding of 5-Substituted Swainsonine Analogues to Golgi alpha-Mannosidase II.
Chembiochem, 11, 2010
7SY1
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Cryo-EM structure of the SARS-CoV-2 D614G,N501Y mutant spike protein ectodomain bound to human ACE2 ectodomain (global refinement)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ...
著者Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Kim, A, Li, W, Dimitrov, D.S, Subramaniam, S.
登録日2021-11-24
公開日2021-12-29
最終更新日2022-01-05
実験手法ELECTRON MICROSCOPY (2.83 Å)
主引用文献Structural analysis of receptor binding domain mutations in SARS-CoV-2 variants of concern that modulate ACE2 and antibody binding.
Cell Rep, 37, 2021

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