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5GRF
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BU of 5grf by Molmil
Crystal structure of the alpha gamma mutant (gamma-K151A) of human IDH3 in complex with Mg(2+), citrate and ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, CITRIC ACID, Isocitrate dehydrogenase [NAD] subunit alpha, ...
著者Ma, T, Ding, J.
登録日2016-08-11
公開日2017-02-15
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Molecular mechanism of the allosteric regulation of the alpha gamma heterodimer of human NAD-dependent isocitrate dehydrogenase.
Sci Rep, 7, 2017
3M0C
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BU of 3m0c by Molmil
The X-ray Crystal Structure of PCSK9 in Complex with the LDL receptor
分子名称: CALCIUM ION, Low-density lipoprotein receptor, Proprotein convertase subtilisin/kexin type 9
著者Spraggon, G, Hampton, E.N.
登録日2010-03-02
公開日2011-03-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (7.01 Å)
主引用文献The X-ray Crystal Structure of PCSK9 in Complex with the LDL receptor
To be Published
2H60
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BU of 2h60 by Molmil
Solution Structure of Human Brg1 Bromodomain
分子名称: Probable global transcription activator SNF2L4
著者Shen, W, Xu, C, Zhang, J, Wu, J, Shi, Y.
登録日2006-05-30
公開日2007-02-13
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution structure of human Brg1 bromodomain and its specific binding to acetylated histone tails
Biochemistry, 46, 2007
6JL7
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BU of 6jl7 by Molmil
crystal structure of TBC1D23 N terminal domain
分子名称: TBC1 domain family member 23
著者Sun, Q, Hu, W, Jia, D.
登録日2019-03-04
公開日2020-03-04
最終更新日2021-09-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of TBC1D23 N-terminus reveals a novel role for rhodanese domain.
Plos Biol., 18, 2020
1UEA
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BU of 1uea by Molmil
MMP-3/TIMP-1 COMPLEX
分子名称: CALCIUM ION, MATRIX METALLOPROTEINASE-3, TISSUE INHIBITOR OF METALLOPROTEINASE-1, ...
著者Bode, W, Maskos, K, Gomis-Rueth, F.-X, Nagase, H.
登録日1997-06-06
公開日1998-10-14
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Mechanism of inhibition of the human matrix metalloproteinase stromelysin-1 by TIMP-1.
Nature, 389, 1997
8E0G
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BU of 8e0g by Molmil
Re-refined model of active mu-opioid receptor (PDB 5c1m) as an adduct with BU72
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol, CHOLESTEROL, ...
著者Munro, T.A.
登録日2022-08-09
公開日2023-10-18
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Reanalysis of a mu opioid receptor crystal structure reveals a covalent adduct with BU72.
Bmc Biol., 21, 2023
5W0I
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BU of 5w0i by Molmil
CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one)
分子名称: 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein, DIMETHYL SULFOXIDE, ...
著者Murray, J.M.
登録日2017-05-30
公開日2018-03-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
7SCG
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BU of 7scg by Molmil
FH210 bound Mu Opioid Receptor-Gi Protein Complex
分子名称: (2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
著者Wang, H, Kobilka, B.
登録日2021-09-28
公開日2022-04-20
最終更新日2022-07-06
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献Structure-Based Evolution of G Protein-Biased mu-Opioid Receptor Agonists.
Angew.Chem.Int.Ed.Engl., 61, 2022
7T6B
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BU of 7t6b by Molmil
Structure of S1PR2-heterotrimeric G13 signaling complex
分子名称: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
著者Li, X, Chen, H.
登録日2021-12-13
公開日2022-04-06
最終更新日2022-06-29
実験手法ELECTRON MICROSCOPY (3.19 Å)
主引用文献Structure of S1PR2-heterotrimeric G 13 signaling complex.
Sci Adv, 8, 2022
4E1N
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BU of 4e1n by Molmil
Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor
分子名称: (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, HIV-1 integrase
著者Lansdon, E.B.
登録日2012-03-06
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献New Class of HIV-1 Integrase (IN) Inhibitors with a Dual Mode of Action.
J.Biol.Chem., 287, 2012
7T2G
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BU of 7t2g by Molmil
CryoEM structure of mu-opioid receptor - Gi protein complex bound to mitragynine pseudoindoxyl (MP)
分子名称: CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
著者Seven, A.B, Qu, Q, Robertson, M.J, Wang, H, Kobilka, B.K, Skiniotis, G.
登録日2021-12-04
公開日2022-12-07
最終更新日2023-02-15
実験手法ELECTRON MICROSCOPY (2.5 Å)
主引用文献Insights into distinct signaling profiles of the mu OR activated by diverse agonists.
Nat.Chem.Biol., 2022
4E1M
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BU of 4e1m by Molmil
Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor
分子名称: (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid, HIV-1 Integrase
著者Lansdon, E.B.
登録日2012-03-06
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献New Class of HIV-1 Integrase (IN) Inhibitors with a Dual Mode of Action.
J.Biol.Chem., 287, 2012
4EE0
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BU of 4ee0 by Molmil
Crystal structure of hH-PGDS with water displacing inhibitor
分子名称: 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, Hematopoietic prostaglandin D synthase, L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE, ...
著者Day, J.E, Thorarensen, A, Trujillo, J.I.
登録日2012-03-28
公開日2012-07-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
4EC0
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BU of 4ec0 by Molmil
Crystal structure of hH-PGDS with water displacing inhibitor
分子名称: 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ...
著者Day, J.E, Thorarensen, A, Trujillo, J.I.
登録日2012-03-26
公開日2012-05-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
7TTJ
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BU of 7ttj by Molmil
Stable-5-LOX elongated Ha2
分子名称: Arachidonate 5-lipoxygenase, FE (II) ION
著者Gilbert, N.C, Newcomer, M.E.
登録日2022-02-01
公開日2022-08-31
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Helical remodeling augments 5-lipoxygenase activity in the synthesis of proinflammatory mediators.
J.Biol.Chem., 298, 2022
7TTL
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BU of 7ttl by Molmil
Stable-5-LOX elongated Ha2 (4 copies ASU)
分子名称: Arachidonate 5-lipoxygenase, FE (II) ION
著者Gilbert, N.C, Newcomer, M.E.
登録日2022-02-01
公開日2022-08-31
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Helical remodeling augments 5-lipoxygenase activity in the synthesis of proinflammatory mediators.
J.Biol.Chem., 298, 2022
4EDZ
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BU of 4edz by Molmil
Crystal structure of hH-PGDS with water displacing inhibitor
分子名称: 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ...
著者Day, J.E, Thorarensen, A, Trujillo, J.I.
登録日2012-03-27
公開日2012-05-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
4EDY
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BU of 4edy by Molmil
Crystal structure of hH-PGDS with water displacing inhibitor
分子名称: 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ...
著者Day, J.E, Thorarensen, A, Trujillo, J.I, Kiefer, J.R.
登録日2012-03-27
公開日2012-10-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
1QT1
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BU of 1qt1 by Molmil
CRYSTAL STRUCTURE OF XYLOSE ISOMERASE FROM STREPTOMYCES DIASTATICUS NO.7 M1033 AT 1.85 A RESOLUTION
分子名称: COBALT (II) ION, PROTEIN (XYLOSE ISOMERASE)
著者Niu, L, Teng, M, Zhu, X.
登録日1999-06-29
公開日2000-06-29
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure of xylose isomerase from Streptomyces diastaticus no. 7 strain M1033 at 1.85 A resolution.
Acta Crystallogr.,Sect.D, 56, 2000
4M84
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BU of 4m84 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1455
分子名称: 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide, Calmodulin-domain protein kinase 1
著者Merritt, E.A.
登録日2013-08-12
公開日2013-10-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.998 Å)
主引用文献Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
ACS Med Chem Lett, 5, 2014
8HUG
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BU of 8hug by Molmil
F1 in complex with CRM1-Ran-RanBP1
分子名称: 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid, CHLORIDE ION, CRM1 isoform 1, ...
著者Sun, Q, Lei, Y.
登録日2022-12-23
公開日2023-12-27
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of a Hidden Pocket beneath the NES Groove by Novel Noncovalent CRM1 Inhibitors.
J.Med.Chem., 66, 2023
8HUF
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BU of 8huf by Molmil
B28 in complex with CRM1-Ran-RanBP1
分子名称: 3-[(4-chlorophenyl)carbonylamino]-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid, BROMIDE ION, CHLORIDE ION, ...
著者Sun, Q, Lei, Y.
登録日2022-12-23
公開日2023-12-27
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Discovery of a Hidden Pocket beneath the NES Groove by Novel Noncovalent CRM1 Inhibitors.
J.Med.Chem., 66, 2023
6MES
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BU of 6mes by Molmil
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (Chem 1907)
分子名称: 1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one, GLYCEROL, METHIONINE, ...
著者Barros-Alvarez, X, Hol, W.G.J.
登録日2018-09-07
公開日2019-09-18
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure-guided discovery of selective methionyl-tRNA synthetase inhibitors with potent activity against Trypanosoma brucei
Rsc Med Chem, 2020
2MAB
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BU of 2mab by Molmil
Untangling the Solution Structure of C-Terminal Domain of Aciniform Spidroin
分子名称: ACINIFORM SPIDROIN
著者Wang, S, Yang, D.
登録日2013-07-09
公開日2014-03-05
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Structure and function of C-terminal domain of aciniform spidroin
Biomacromolecules, 15, 2014
6BFA
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BU of 6bfa by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553
分子名称: 1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1
著者Merritt, E.A.
登録日2017-10-26
公開日2017-12-06
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.
J. Med. Chem., 59, 2016

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