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6CML
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BU of 6cml by Molmil
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (Chem 2093)
分子名称: 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one, GLYCEROL, METHIONINE, ...
著者Barros-Alvarez, X, Hol, W.G.J.
登録日2018-03-05
公開日2019-03-13
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structure-guided discovery of selective methionyl-tRNA synthetase inhibitors with potent activity against Trypanosoma brucei
Rsc Med Chem, 11, 2020
6CVX
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BU of 6cvx by Molmil
Crystal structure of HCV NS3/4A WT protease in complex with AJ-50 (MK-5172 linear analogue)
分子名称: GLYCEROL, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxalin-2-yl]oxy}-L-prolinamide, NS3 protease, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-03-29
公開日2018-08-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.779 Å)
主引用文献Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants.
ACS Med Chem Lett, 9, 2018
6CVY
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BU of 6cvy by Molmil
Crystal structure of HCV NS3/4A WT protease in complex with AJ-21 (MK-5172 linear analogue)
分子名称: 3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide, GLYCEROL, NS3 protease, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-03-29
公開日2018-08-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.798 Å)
主引用文献Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants.
ACS Med Chem Lett, 9, 2018
6CVW
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BU of 6cvw by Molmil
Crystal structure of HCV NS3/4A WT protease in complex with AJ-52 (MK-5172 linear analogue)
分子名称: N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-L-prolinamide, NS3 protease, SULFATE ION, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-03-29
公開日2018-08-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants.
ACS Med Chem Lett, 9, 2018
4ONA
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BU of 4ona by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1517
分子名称: 5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide, Calmodulin-domain protein kinase 1
著者Merritt, E.A.
登録日2014-01-28
公開日2014-03-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.4 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
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
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
2JTC
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BU of 2jtc by Molmil
3D structure and backbone dynamics of SPE B
分子名称: Streptopain
著者Chuang, W, Wang, C, Houng, H, Chen, C, Wang, P.
登録日2007-07-26
公開日2008-08-26
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution structure and backbone dynamics of streptopain: insight into diverse substrate specificity.
J.Biol.Chem., 284, 2009
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
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
6OSA
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BU of 6osa by Molmil
human Neurotensin Receptor 1 (hNTSR1) - Gi1 Protein Complex in non-canonical conformation (NC state)
分子名称: 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, Guanine nucleotide-binding protein G(i) subunit alpha-1, ...
著者Kato, H.E, Zhang, Y, Kobilka, B.K, Skiniotis, G.
登録日2019-05-01
公開日2019-07-10
最終更新日2019-12-18
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献Conformational transitions of a neurotensin receptor 1-Gi1complex.
Nature, 572, 2019
5ETX
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BU of 5etx by Molmil
Crystal structure of HCV NS3/4A protease A156T variant in complex with 5172-Linear (MK-5172 linear analogue)
分子名称: CHLORIDE ION, NS3 protease, ZINC ION, ...
著者Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A.
登録日2015-11-18
公開日2016-01-13
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Acs Chem.Biol., 11, 2016
7D4B
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BU of 7d4b by Molmil
Crystal structure of 4-1BB in complex with a VHH
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
著者Wang, C.
登録日2020-09-23
公開日2021-07-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.14 Å)
主引用文献Generation of a safe and efficacious llama single-domain antibody fragment (vHH) targeting the membrane-proximal region of 4-1BB for engineering therapeutic bispecific antibodies for cancer.
J Immunother Cancer, 9, 2021
7CZD
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BU of 7czd by Molmil
Crystal structure of PD-L1 in complex with a VHH
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Programmed cell death 1 ligand 1, ...
著者Wang, C.
登録日2020-09-08
公開日2021-07-14
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Generation of a safe and efficacious llama single-domain antibody fragment (vHH) targeting the membrane-proximal region of 4-1BB for engineering therapeutic bispecific antibodies for cancer.
J Immunother Cancer, 9, 2021
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
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
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
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
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
5TF9
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BU of 5tf9 by Molmil
Crystal structure of WNK1 in complex with Mn2+AMPPNP and WNK476
分子名称: CALCIUM ION, MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Xie, X, Gunawan, J.
登録日2016-09-24
公開日2016-10-19
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery and Characterization of Allosteric WNK Kinase Inhibitors.
ACS Chem. Biol., 11, 2016
8FFI
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BU of 8ffi by Molmil
Structure of tetramerized MapSPARTA upon guide RNA-mediated target DNA binding
分子名称: MAGNESIUM ION, TIR-APAZ, guide RNA, ...
著者Shen, Z.F, Yang, X.Y, Fu, T.M.
登録日2022-12-08
公開日2023-08-23
最終更新日2023-09-20
実験手法ELECTRON MICROSCOPY (2.7 Å)
主引用文献Oligomerization-mediated activation of a short prokaryotic Argonaute.
Nature, 621, 2023
8FEX
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BU of 8fex by Molmil
Inactivate state of Maribacter polysiphoniae Argonuate (short pAgo system)
分子名称: TIR-APAZ, short pAgo
著者Shen, Z.F, Yang, X.Y, Fu, T.M.
登録日2022-12-06
公開日2023-08-23
最終更新日2023-09-20
実験手法ELECTRON MICROSCOPY (3.07 Å)
主引用文献Oligomerization-mediated activation of a short prokaryotic Argonaute.
Nature, 621, 2023
5VOJ
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BU of 5voj by Molmil
Crystal structure of HCV NS3/4A protease in complex with JZ01-15, an analogue of 5172-mcP1P3
分子名称: NS4A cofactor -- NS3 protein chimera, SULFATE ION, ZINC ION, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2017-05-03
公開日2017-06-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.799 Å)
主引用文献Hepatitis C Virus NS3/4A Protease Inhibitors Incorporating Flexible P2 Quinoxalines Target Drug Resistant Viral Variants.
J. Med. Chem., 60, 2017
5VP9
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Crystal structure of HCV NS3/4A protease in complex with AM-07, an analogue of 5172-mcP1P3
分子名称: NS4A cofactor -- NS3 protein chimera, SULFATE ION, ZINC ION, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2017-05-04
公開日2017-06-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.859 Å)
主引用文献Hepatitis C Virus NS3/4A Protease Inhibitors Incorporating Flexible P2 Quinoxalines Target Drug Resistant Viral Variants.
J. Med. Chem., 60, 2017

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