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5Z1E
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MAP2K7 C218S mutant-inhibitor
分子名称: Dual specificity mitogen-activated protein kinase kinase 7, N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide
著者Kinoshita, T, London, N.
登録日2017-12-26
公開日2019-01-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Covalent Docking Identifies a Potent and Selective MKK7 Inhibitor.
Cell Chem Biol, 26, 2019
5Z1D
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BU of 5z1d by Molmil
MAP2K7 C276S mutant-inhibitor
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Dual specificity mitogen-activated protein kinase kinase 7, N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide
著者Kinoshita, T, London, N.
登録日2017-12-26
公開日2019-01-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Covalent Docking Identifies a Potent and Selective MKK7 Inhibitor.
Cell Chem Biol, 26, 2019
7K1S
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The N-terminus of varicella-zoster virus glycoprotein B has a functional role in fusion.
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein B, alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[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
著者Oliver, S.L.
登録日2020-09-08
公開日2021-01-20
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献The N-terminus of varicella-zoster virus glycoprotein B has a functional role in fusion.
Plos Pathog., 17, 2021
6G4T
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BU of 6g4t by Molmil
The crystal structure of uninhibited C183S/C217S mutant of human CA VII
分子名称: Carbonic anhydrase 7, ZINC ION
著者Di Fiore, A, D'Ambrosio, K, De Simone, G.
登録日2018-03-28
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior.
Int J Mol Sci, 19, 2018
6G05
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RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A
分子名称: 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1
著者Kallen, J.
登録日2018-03-16
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G3C
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BU of 6g3c by Molmil
Crystal Structure of JAK2-V617F pseudokinase domain in complex with Compound 2
分子名称: 1,2-ETHANEDIOL, 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one, Tyrosine-protein kinase
著者Dekker, C, Hinniger, A.
登録日2018-03-24
公開日2019-03-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
Acs Chem.Biol., 14, 2019
5N20
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BU of 5n20 by Molmil
Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand
分子名称: B-cell lymphoma 6 protein, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide
著者Robb, G, Ferguson, A, Hargreaves, D.
登録日2017-02-06
公開日2017-05-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5Z9H
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Crystal structure of KAI2_ply2(A219V)
分子名称: Probable esterase KAI2
著者Kim, K.L, Cha, J.S, Soh, M.S, Cho, H.S.
登録日2018-02-03
公開日2018-08-22
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献A missense allele of KARRIKIN-INSENSITIVE2 impairs ligand-binding and downstream signaling in Arabidopsis thaliana.
J. Exp. Bot., 69, 2018
5N1V
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BU of 5n1v by Molmil
Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand
分子名称: 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ...
著者Robb, G, Ferguson, A, Hargreaves, D.
登録日2017-02-06
公開日2017-05-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
2G1N
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BU of 2g1n by Molmil
Ketopiperazine-based renin inhibitors: Optimization of the "C" ring
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE, Renin
著者Holsworth, D.D.
登録日2006-02-14
公開日2006-06-13
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Ketopiperazine-based renin inhibitors: Optimization of the "C" ring
BIOORG.MED.CHEM.LETT., 16, 2006
7JR5
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BU of 7jr5 by Molmil
Real Time Reaction Intermediates in Stigmatella Bacteriophytochrome P2
分子名称: 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{S})-4-ethyl-3-methyl-2-oxidanylidene-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, BENZAMIDINE, Photoreceptor-histidine kinase BphP
著者Schmidt, M.
登録日2020-08-11
公開日2021-10-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献High-resolution crystal structures of transient intermediates in the phytochrome photocycle.
Structure, 29, 2021
3DM7
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Crystal Structure of the Vps75 Histone Chaperone
分子名称: Vacuolar protein sorting-associated protein 75
著者Tang, Y, Marmorstein, R.
登録日2008-06-30
公開日2008-09-09
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure of Vps75 and implications for histone chaperone function.
Proc.Natl.Acad.Sci.Usa, 105, 2008
6B8J
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BU of 6b8j by Molmil
Co-structure of human glycogen synthase kinase beta with a selective (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine inhibitor
分子名称: CHIR99021, GLYCEROL, Glycogen synthase kinase-3 beta, ...
著者Bussiere, D.E.
登録日2017-10-08
公開日2017-11-08
実験手法X-RAY DIFFRACTION (2.595 Å)
主引用文献Synthesis, Binding Mode, and Antihyperglycemic Activity of Potent and Selective (5-Imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine Inhibitors of Glycogen Synthase Kinase 3.
J. Med. Chem., 60, 2017
5N1X
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BU of 5n1x by Molmil
Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand
分子名称: B-cell lymphoma 6 protein, ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine
著者Robb, G, Ferguson, A, Hargreaves, D.
登録日2017-02-06
公開日2017-05-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
5N1Z
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BU of 5n1z by Molmil
Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine macrocyclic ligand
分子名称: B-cell lymphoma 6 protein, CHLORIDE ION, pyrazolo-pyrimidine macrocycle
著者Robb, G, Ferguson, A, Hargreaves, D.
登録日2017-02-06
公開日2017-05-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
2KSF
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BU of 2ksf by Molmil
Backbone structure of the membrane domain of E. coli histidine kinase receptor KdpD, Center for Structures of Membrane Proteins (CSMP) target 4312C
分子名称: Sensor protein kdpD
著者Maslennikov, I, Klammt, C, Kefala, G, Okamura, M, Esquivies, L, Kwiatkowski, W, Choe, S, Center for Structures of Membrane Proteins (CSMP)
登録日2010-01-03
公開日2010-03-02
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Membrane domain structures of three classes of histidine kinase receptors by cell-free expression and rapid NMR analysis.
Proc.Natl.Acad.Sci.USA, 107, 2010
7F27
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BU of 7f27 by Molmil
Crystal structure of polyketide ketosynthase
分子名称: 3-oxoacyl-(Acyl-carrier-protein) synthase
著者Kim, Y, Lee, W.C.
登録日2021-06-10
公開日2022-06-15
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.806 Å)
主引用文献Structural basis of the complementary activity of two ketosynthases in aryl polyene biosynthesis.
Sci Rep, 11, 2021
7F28
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Crystal structure of a bacterial ketosynthase
分子名称: Ketoacyl_synth_N domain-containing protein, Putative 3-oxoacyl-[ACP] synthase FabV
著者Lee, W.C, Kim, Y.
登録日2021-06-10
公開日2022-06-15
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.877 Å)
主引用文献Structural basis of the complementary activity of two ketosynthases in aryl polyene biosynthesis.
Sci Rep, 11, 2021
4G6A
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Structure of the Hepatitis C virus envelope glycoprotein E2 antigenic region 412-423 bound to the broadly neutralizing antibody AP33
分子名称: AP33 Heavy Chain, AP33 Light chain, E2 peptide
著者Kong, L, Wilson, I.A, Law, M.
登録日2012-07-18
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.501 Å)
主引用文献Structure of Hepatitis C Virus Envelope Glycoprotein E2 Antigenic Site 412 to 423 in Complex with Antibody AP33.
J.Virol., 86, 2012
4G5G
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ef-tu (Escherichia coli) complexed with nvp-ldu796
分子名称: Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Palestrant, D.
登録日2012-07-17
公開日2012-12-26
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Antibiotic optimization and chemical structure stabilization of thiomuracin A.
J.Med.Chem., 55, 2012
4OWI
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peptide structure
分子名称: p53LZ2
著者Lee, J.-H.
登録日2014-02-02
公開日2014-05-21
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.202 Å)
主引用文献Protein grafting of p53TAD onto a leucine zipper scaffold generates a potent HDM dual inhibitor.
Nat Commun, 5, 2014
4DGV
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Structure of the Hepatitis C virus envelope glycoprotein E2 antigenic region 412-423 bound to the broadly neutralizing antibody HCV1, P2(1) form
分子名称: E2 peptide, HCV1 Heavy Chain, HCV1 Light Chain, ...
著者Kong, L, Wilson, I.A, Law, M.
登録日2012-01-26
公開日2012-05-23
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.805 Å)
主引用文献Structural basis of hepatitis C virus neutralization by broadly neutralizing antibody HCV1.
Proc.Natl.Acad.Sci.USA, 109, 2012
4DGY
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Structure of the Hepatitis C virus envelope glycoprotein E2 antigenic region 412-423 bound to the broadly neutralizing antibody HCV1, C2 form
分子名称: CHLORIDE ION, E2 peptide, GLYCEROL, ...
著者Kong, L, Wilson, I.A, Law, M.
登録日2012-01-27
公開日2012-05-23
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.798 Å)
主引用文献Structural basis of hepatitis C virus neutralization by broadly neutralizing antibody HCV1.
Proc.Natl.Acad.Sci.USA, 109, 2012
4NCG
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Discovery of Doravirine, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses
分子名称: 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT
著者Yan, Y.
登録日2013-10-24
公開日2014-02-12
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Discovery of MK-1439, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses.
Bioorg.Med.Chem.Lett., 24, 2014
7JTF
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Structure of Hepatitis C Virus Envelope Glycoprotein E2 core from genotype 6a bound to broadly neutralizing antibody RM2-01
分子名称: Envelope glycoprotein E2, RM2-01 Fab heavy chain, RM2-01 Fab light chain
著者Tzarum, N, Wilson, I.A, Law, M.
登録日2020-08-17
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.35 Å)
主引用文献HCV Env immunization elicits a rapid VH1-69-like broadly neutralizing antibody response in rhesus macaques
Immunity, 2021

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