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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
9HDP
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BU of 9hdp by Molmil
The Human LINE-1 ORF2p target-primed reverse transcription complex with the fingers domain in a closed conformation
分子名称: 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE, LINE-1 retrotransposable element ORF2 protein, MAGNESIUM ION, ...
著者Ghanim, G.E, Hu, H, Nguyen, T.H.D.
登録日2024-11-12
公開日2025-03-12
最終更新日2025-05-07
実験手法ELECTRON MICROSCOPY (2.5 Å)
主引用文献Structural mechanism of LINE-1 target-primed reverse transcription.
Science, 388, 2025
7MXD
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BU of 7mxd by Molmil
Cryo-EM structure of broadly neutralizing V2-apex-targeting antibody J038 in complex with HIV-1 Env
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, 3BNC117 antibody heavy chain, ...
著者Zhou, T, Gao, F.
登録日2021-05-19
公開日2022-03-30
最終更新日2025-06-04
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献Development of Neutralization Breadth against Diverse HIV-1 by Increasing Ab-Ag Interface on V2.
Adv Sci, 9, 2022
7N28
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Cryo-EM structure of broadly neutralizing V2-apex-targeting antibody J033 in complex with HIV-1 Env
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, 3BNC117 antibody heavy chain, ...
著者Zhou, T, Gao, F.
登録日2021-05-28
公開日2022-04-06
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (4.2 Å)
主引用文献Development of Neutralization Breadth against Diverse HIV-1 by Increasing Ab-Ag Interface on V2.
Adv Sci, 9, 2022
5Y0G
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BU of 5y0g by Molmil
Crystal structure of human FABP4 complexed with ligand 4-Fluoro-3-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid
分子名称: 4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-17
公開日2018-06-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.542 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018
3IOK
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BU of 3iok by Molmil
2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2
分子名称: 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine, Tyrosine-protein kinase JAK2
著者Zuccola, H.J, Ledeboer, M.W, Pierce, A.C.
登録日2009-08-14
公開日2009-11-10
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.
Bioorg.Med.Chem.Lett., 19, 2009
8XXA
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BU of 8xxa by Molmil
Rhodothermus marinus alpha-amylase RmGH13_47A CBM48-A-B-C domains in complex with branched pentasaccharide
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Tonozuka, T.
登録日2024-01-18
公開日2024-02-07
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural basis for the recognition of alpha-1,6-branched alpha-glucan by GH13_47 alpha-amylase from Rhodothermus marinus.
Proteins, 92, 2024
6UIS
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BU of 6uis by Molmil
HIV-1 M184V reverse transcriptase-DNA complex with dCTP
分子名称: 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Primer DNA, ...
著者Lansdon, E.B.
登録日2019-10-01
公開日2019-12-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.74833822 Å)
主引用文献Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance.
Commun Biol, 2, 2019
7S0Q
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BU of 7s0q by Molmil
Head region of a complex of IGF-I with the ectodomain of a hybrid insulin receptor / type 1 insulin-like growth factor receptor
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, Insulin receptor, ...
著者Xu, Y, Lawrence, M.C.
登録日2021-08-30
公開日2022-07-06
最終更新日2024-10-23
実験手法ELECTRON MICROSCOPY (3.7 Å)
主引用文献How insulin-like growth factor I binds to a hybrid insulin receptor type 1 insulin-like growth factor receptor.
Structure, 30, 2022
6B2I
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BU of 6b2i by Molmil
E45A mutant of the HIV-1 capsid protein
分子名称: CHLORIDE ION, HIV-1 capsid protein, IODIDE ION
著者Gres, A.T, Kirby, K.A, Sarafianos, S.G.
登録日2017-09-20
公開日2018-09-26
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Multidisciplinary studies with mutated HIV-1 capsid proteins reveal structural mechanisms of lattice stabilization.
Nat Commun, 14, 2023
5E2B
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BU of 5e2b by Molmil
Crystal structure of NTMT1 in complex with N-terminally methylated PPKRIA peptide
分子名称: GLYCEROL, N-terminal Xaa-Pro-Lys N-methyltransferase 1, RCC1, ...
著者Dong, C, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
登録日2015-09-30
公開日2015-10-28
最終更新日2025-04-02
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural basis for substrate recognition by the human N-terminal methyltransferase 1.
Genes Dev., 29, 2015
6B2G
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BU of 6b2g by Molmil
P38A mutant of HIV-1 capsid protein
分子名称: CHLORIDE ION, HIV-1 capsid protein, IODIDE ION
著者Gres, A.T, Kirby, K.A, Sarafianos, S.G.
登録日2017-09-20
公開日2018-09-26
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.407 Å)
主引用文献Multidisciplinary studies with mutated HIV-1 capsid proteins reveal structural mechanisms of lattice stabilization.
Nat Commun, 14, 2023
3IMK
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BU of 3imk by Molmil
Crystal structure of Putative molybdenum carrier protein (YP_461806.1) from SYNTROPHUS ACIDITROPHICUS SB at 1.45 A resolution
分子名称: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ...
著者Joint Center for Structural Genomics (JCSG)
登録日2009-08-10
公開日2009-08-25
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Crystal structure of Putative molybdenum carrier protein (YP_461806.1) from SYNTROPHUS ACIDITROPHICUS SB at 1.45 A resolution
To be published
7VBT
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BU of 7vbt by Molmil
Crystal structure of RIOK2 in complex with CQ211
分子名称: 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one, Serine/threonine-protein kinase RIO2
著者Zhu, C, Zhang, Z.M.
登録日2021-09-01
公開日2022-07-06
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.54001474 Å)
主引用文献Discovery of 8-(6-Methoxypyridin-3-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,5-dihydro- 4H -[1,2,3]triazolo[4,5- c ]quinolin-4-one (CQ211) as a Highly Potent and Selective RIOK2 Inhibitor.
J.Med.Chem., 65, 2022
6L15
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BU of 6l15 by Molmil
Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives
分子名称: 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazine, Serine/threonine-protein kinase pim-1
著者Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y.
登録日2019-09-27
公開日2020-05-27
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
5YKJ
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BU of 5ykj by Molmil
Structural basis of the thiol resolving mechanism in yeast mitochondrial 1-Cys peroxiredoxin via glutathione/thioredoxin systems
分子名称: GLYCEROL, Peroxiredoxin PRX1, mitochondrial, ...
著者Li, C.C, Yang, J, Yang, M.J, Liu, L, Peng, C.T, Li, T, He, L.H, Song, Y.J, Zhu, Y.B, Zhao, N.L, Zhao, C, Bao, R.
登録日2017-10-14
公開日2018-10-24
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Structural basis of the thiol resolving mechanism in yeast mitochondrial 1-Cys peroxiredoxin via glutathione/thioredoxin systems
To be published
6B2H
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BU of 6b2h by Molmil
P38A/T216I mutant of the HIV-1 capsid protein
分子名称: CHLORIDE ION, HIV-1 capsid protein, IODIDE ION
著者Gres, A.T, Kirby, K.A, Sarafianos, S.G.
登録日2017-09-20
公開日2018-09-26
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Multidisciplinary studies with mutated HIV-1 capsid proteins reveal structural mechanisms of lattice stabilization.
Nat Commun, 14, 2023
3IXO
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BU of 3ixo by Molmil
Crystal Structure of uncomplexed HIV_1 Protease Subtype A
分子名称: HIV-1 protease
著者Robbins, A, McKenna, R.
登録日2009-09-04
公開日2010-03-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure of the unbound form of HIV-1 subtype A protease: comparison with unbound forms of proteases from other HIV subtypes.
Acta Crystallogr.,Sect.D, 66, 2010
8D9W
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BU of 8d9w by Molmil
beta-Arf1 homodimeric interface within AP-1, Arf1, Nef, MHC-I lattice on narrow tubes
分子名称: ADP-ribosylation factor 1, AP-1 complex subunit beta-1, AP-1 complex subunit gamma-1, ...
著者Hooy, R.H, Hurley, J.H.
登録日2022-06-11
公開日2023-07-05
最終更新日2024-06-12
実験手法ELECTRON MICROSCOPY (9.3 Å)
主引用文献Self-assembly and structure of a clathrin-independent AP-1:Arf1 tubular membrane coat.
Sci Adv, 8, 2022
5AAU
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BU of 5aau by Molmil
Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist
分子名称: 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid, ESTROGEN RECEPTOR
著者Norman, R.A, Bradbury, R.H, de Almeida, C, Andrews, D.M, Ballard, P, Buttar, D, Callis, R.J, Currie, G.S, Curwen, J.O, Davies, C.D, de Savi, C, Donald, C.S, Feron, L.J.L, Glossop, S.C, Hayter, B.R, Karoutchi, G, Lamont, S.G, MacFaul, P, Moss, T, Pearson, S.E, Rabow, A.A, Tonge, M, Walker, G.E, Weir, H.M, Wilson, Z.
登録日2015-07-28
公開日2015-10-14
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
6BCK
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BU of 6bck by Molmil
Crystal Structure of Broadly Neutralizing Antibody N49P7 in Complex with HIV-1 Clade AE strain 93TH057 gp120 core.
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, N49P7 Fab heavy chain of N29P7 IgG, ...
著者Tolbert, W.D, Gohain, N, Pazgier, M.
登録日2017-10-20
公開日2018-05-23
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Identification of Near-Pan-neutralizing Antibodies against HIV-1 by Deconvolution of Plasma Humoral Responses.
Cell, 173, 2018
6L12
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BU of 6l12 by Molmil
Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives
分子名称: 4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-amine, Serine/threonine-protein kinase pim-1
著者Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y.
登録日2019-09-27
公開日2020-05-27
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
4C4K
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BU of 4c4k by Molmil
Crystal structure of the titin M10-Obscurin Ig domain 1 complex
分子名称: 1,2-ETHANEDIOL, OBSCURIN, TITIN
著者Pernigo, S, Fukuzawa, A, Gautel, M, Steiner, R.A.
登録日2013-09-05
公開日2014-09-24
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献The Crystal Structure of the Human Titin:Obscurin Complex Reveals a Conserved Yet Specific Muscle M-Band Zipper Module.
J.Mol.Biol., 427, 2015
6L1Y
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BU of 6l1y by Molmil
structure of gp120/CD4 with a non-canonical surface
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, T-cell surface glycoprotein CD4, ...
著者Liu, X, Ning, W.
登録日2019-10-01
公開日2020-05-20
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.469 Å)
主引用文献A non-canonical binding interface in the crystal structure of HIV-1 gp120 core in complex with CD4.
Sci Rep, 7, 2017
5Y0F
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BU of 5y0f by Molmil
Crystal structure of human FABP4 complexed with ligand 2-fluoro-5-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid
分子名称: 2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte
著者Su, H.X, Liu, Q.F, Xu, Y.C.
登録日2017-07-17
公開日2018-06-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4
Eur J Med Chem, 154, 2018

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