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5KU3
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BU of 5ku3 by Molmil
BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone)
分子名称: 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ...
著者Murray, J.M, Huang, W.
登録日2016-07-12
公開日2016-11-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
5KTX
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BU of 5ktx by Molmil
CREBBP bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone)
分子名称: 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, CREB-binding protein, ...
著者Murray, J.M, Noland, C.
登録日2016-07-12
公開日2016-11-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
6J24
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BU of 6j24 by Molmil
Crystal structure of a SAM-dependent methyltransferase LepI in complex with its substrate
分子名称: (3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione, O-methyltransferase, S-ADENOSYLMETHIONINE
著者Qiu, S, Wei, C.
登録日2018-12-30
公開日2019-05-01
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.244 Å)
主引用文献Deciphering the regulatory and catalytic mechanisms of an unusual SAM-dependent enzyme.
Signal Transduct Target Ther, 4, 2019
2OG8
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BU of 2og8 by Molmil
crystal structure of aminoquinazoline 36 bound to Lck
分子名称: N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE, Proto-oncogene tyrosine-protein kinase LCK
著者Huang, X.
登録日2007-01-05
公開日2007-02-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Aminoquinazolines as Potent, Orally Bioavailable Inhibitors of Lck: Synthesis, SAR, and in Vivo Anti-Inflammatory Activity
J.Med.Chem., 49, 2006
8WM9
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BU of 8wm9 by Molmil
Fzd4/DEP complex
分子名称: CHOLESTEROL HEMISUCCINATE, Frizzled-4, Segment polarity protein dishevelled homolog DVL-2
著者He, Y, Qian, Y.
登録日2023-10-03
公開日2024-09-11
実験手法ELECTRON MICROSCOPY (3.53 Å)
主引用文献Structural basis of Frizzled 4 in recognition of Dishevelled 2 unveils mechanism of WNT signaling activation.
Nat Commun, 15, 2024
8WMA
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BU of 8wma by Molmil
Fzd4/DEP complex (local refined)
分子名称: Frizzled-4, Segment polarity protein dishevelled homolog DVL-2
著者He, Y, Qian, Y.
登録日2023-10-03
公開日2024-09-11
実験手法ELECTRON MICROSCOPY (3.47 Å)
主引用文献Structural basis of Frizzled 4 in recognition of Dishevelled 2 unveils mechanism of WNT signaling activation.
Nat Commun, 15, 2024
4MC5
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BU of 4mc5 by Molmil
Crystal structure of a subtype H18 hemagglutinin homologue from A/flat-faced bat/Peru/033/2010 (H18N11)
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, Hemagglutinin, ...
著者Yang, H, Carney, P.J, Chang, J.C, Guo, Z, Stevens, J.
登録日2013-08-21
公開日2013-10-23
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.238 Å)
主引用文献New world bats harbor diverse influenza a viruses.
Plos Pathog., 9, 2013
4MC7
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BU of 4mc7 by Molmil
Crystal structure of a subtype N11 neuraminidase-like protein of A/flat-faced bat/Peru/033/2010 (H18N11)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE
著者Yang, H, Carney, P.J, Chang, J.C, Guo, Z, Stevens, J.
登録日2013-08-21
公開日2013-10-23
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献New world bats harbor diverse influenza a viruses.
Plos Pathog., 9, 2013
7KN4
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BU of 7kn4 by Molmil
Crystal structure of SARS-CoV-2 spike protein receptor-binding domain complexed with a pre-pandemic antibody S-E6 Fab
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, S-E6 Fab heavy chain, S-E6 Fab light chain, ...
著者Liu, H, Wilson, I.A.
登録日2020-11-04
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Neutralizing Antibodies to SARS-CoV-2 Selected from a Human Antibody Library Constructed Decades Ago.
Adv Sci, 9, 2022
8SIT
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BU of 8sit by Molmil
Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with broadly neutralizing antibody CC84.24 Fab
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CC84.24 fab heavy chain, CC84.24 fab light chain, ...
著者Liu, H, Wilson, I.A.
登録日2023-04-16
公開日2024-03-13
実験手法X-RAY DIFFRACTION (2.91 Å)
主引用文献Broadly neutralizing antibodies targeting a conserved silent face of spike RBD resist extreme SARS-CoV-2 antigenic drift
Biorxiv, 2023
8SIS
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BU of 8sis by Molmil
Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with broadly neutralizing antibody CC84.2 Fab
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CC84.2 Fab heavy chain, CC84.2 Fab light chain, ...
著者Liu, H, Wilson, I.A.
登録日2023-04-16
公開日2024-03-13
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (3.08 Å)
主引用文献Broadly neutralizing antibodies targeting a conserved silent face of spike RBD resist extreme SARS-CoV-2 antigenic drift
Biorxiv, 2023
8SIR
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BU of 8sir by Molmil
Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with broadly neutralizing antibody CC25.54 Fab
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CC25.54 Fab heavy chain, CC25.54 Fab light chain, ...
著者Liu, H, Wilson, I.A.
登録日2023-04-16
公開日2024-03-13
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Broadly neutralizing antibodies targeting a conserved silent face of spike RBD resist extreme SARS-CoV-2 antigenic drift
Biorxiv, 2023
8SIQ
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BU of 8siq by Molmil
Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with broadly neutralizing antibodies CC25.36 and CV38-142 Fab
分子名称: CC25.36 Fab heavy chain, CC25.36 Fab light chain, CV38-142 Fab heavy chain, ...
著者Liu, H, Wilson, I.A.
登録日2023-04-16
公開日2024-03-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Broadly neutralizing antibodies targeting a conserved silent face of spike RBD resist extreme SARS-CoV-2 antigenic drift
Biorxiv, 2023
6AXQ
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BU of 6axq by Molmil
CREBBP bromodomain in complex with Cpd6 (methyl 1H-indole-3-carboxylate)
分子名称: CREB-binding protein, DIMETHYL SULFOXIDE, methyl 1H-indole-3-carboxylate
著者Murray, J.M, Jayaram, H.
登録日2017-09-07
公開日2018-02-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
J. Med. Chem., 60, 2017
6AY5
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BU of 6ay5 by Molmil
CREBBP bromodomain in complex with Cpd17 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-3-methylbenzo[d]thiazol-2(3H)-one)
分子名称: 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one, CREB-binding protein, DIMETHYL SULFOXIDE, ...
著者Murray, J.M.
登録日2017-09-07
公開日2018-02-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
J. Med. Chem., 60, 2017
6AY3
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BU of 6ay3 by Molmil
CREBBP bromodomain in complex with Cpd16 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1H-indole-3-carboxamide)
分子名称: 1,2-ETHANEDIOL, 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide, CREB-binding protein, ...
著者Murray, J.M.
登録日2017-09-07
公開日2018-02-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.391 Å)
主引用文献A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
J. Med. Chem., 60, 2017
6B3E
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BU of 6b3e by Molmil
Crystal structure of human CDK12/CyclinK in complex with an inhibitor
分子名称: 1,2-ETHANEDIOL, 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol, Cyclin-K, ...
著者Ferguson, A.D.
登録日2017-09-21
公開日2017-12-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.06 Å)
主引用文献Structure-Based Design of Selective Noncovalent CDK12 Inhibitors.
ChemMedChem, 13, 2018
7LM8
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BU of 7lm8 by Molmil
Crystal structure of SARS-CoV-2 spike protein receptor-binding domain in complex with two cross-neutralizing antibodies CV38-142 and COVA1-16 Fabs isolated from COVID-19 patients
分子名称: 1,2-ETHANEDIOL, COVA1-16 Fab heavy chain, COVA1-16 Fab light chain, ...
著者Liu, H, Wilson, I.A.
登録日2021-02-05
公開日2021-03-31
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.936 Å)
主引用文献A combination of cross-neutralizing antibodies synergizes to prevent SARS-CoV-2 and SARS-CoV pseudovirus infection.
Cell Host Microbe, 29, 2021
4F3Z
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BU of 4f3z by Molmil
Crystal structure of a swine H1N2 influenza virus hemagglutinin
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin
著者Xu, R, Wilson, I.A.
登録日2012-05-09
公開日2012-07-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Functional Balance of the Hemagglutinin and Neuraminidase Activities Accompanies the Emergence of the 2009 H1N1 Influenza Pandemic.
J.Virol., 86, 2012
6JG9
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BU of 6jg9 by Molmil
Crystal structure of AimR in complex with arbitrium peptide
分子名称: AimR transcriptional regulator, arbitrium peptide
著者Guan, Z.Y, Pei, K, Zou, T.T.
登録日2019-02-13
公開日2019-07-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.998 Å)
主引用文献Structural insights into DNA recognition by AimR of the arbitrium communication system in the SPbeta phage.
Cell Discov, 5, 2019
6JG5
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BU of 6jg5 by Molmil
Crystal structure of AimR
分子名称: AimR transcriptional regulator
著者Guan, Z.Y, Pei, K, Zou, T.T.
登録日2019-02-13
公開日2019-07-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.221 Å)
主引用文献Structural insights into DNA recognition by AimR of the arbitrium communication system in the SPbeta phage.
Cell Discov, 5, 2019
4FLH
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BU of 4flh by Molmil
Crystal structure of human PI3K-gamma in complex with AMG511
分子名称: 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2012-06-14
公開日2012-08-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Selective Class I Phosphoinositide 3-Kinase Inhibitors: Optimization of a Series of Pyridyltriazines Leading to the Identification of a Clinical Candidate, AMG 511.
J.Med.Chem., 55, 2012
5XGL
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BU of 5xgl by Molmil
Co-crystal structure of Ac-AChBPP in complex with alpha-conotoxin LvIA
分子名称: Alpha-conotoxin LvIA, Soluble acetylcholine receptor
著者Wang, X.Q, Xu, M.Y, Luo, S.L, Zhu, X.P.
登録日2017-04-14
公開日2018-06-13
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.439 Å)
主引用文献The crystal structure of Ac-AChBP in complex with alpha-conotoxin LvIA reveals the mechanism of its selectivity towards different nAChR subtypes
Protein Cell, 8, 2017
5BKA
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BU of 5bka by Molmil
2.1 Angstrom structure of ActVI-ORFA from Streptomyces Coelicolor
分子名称: Hydroxylacyl-CoA dehydrogenase
著者Vuksanovic, N, Silvaggi, N.R.
登録日2019-06-02
公開日2020-06-03
最終更新日2020-09-02
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Structural characterization of three noncanonical NTF2-like superfamily proteins: implications for polyketide biosynthesis.
Acta Crystallogr.,Sect.F, 76, 2020
8ELO
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BU of 8elo by Molmil
Crystal structure of SARS-CoV-2 spike protein receptor-binding domain in complex with antibody CC12.1 Fab and nanobody Nb-C4-225
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CC12.1 Fab heavy chain, CC12.1 Fab light chain, ...
著者Liu, H, Wilson, I.A.
登録日2022-09-26
公開日2023-07-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.72 Å)
主引用文献Fully synthetic platform to rapidly generate tetravalent bispecific nanobody-based immunoglobulins.
Proc.Natl.Acad.Sci.USA, 120, 2023

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