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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
7MZK
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BU of 7mzk by Molmil
SARS-CoV-2 receptor binding domain bound to Fab WCSL 129 and Fab PDI 96
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ...
著者Pymm, P, Dietrich, M.H, Tan, L.L, Chan, L.J, Tham, W.H.
登録日2021-05-24
公開日2021-10-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
7MZH
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BU of 7mzh by Molmil
SARS-CoV-2 receptor binding domain bound to Fab WCSL 119
分子名称: Spike protein S1, WCSL 119 heavy chain, WCSL 119 light chain, ...
著者Pymm, P, Tan, L.L, Dietrich, M.H, Chan, L.J, Tham, W.H.
登録日2021-05-24
公開日2021-10-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
7MZI
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BU of 7mzi by Molmil
SARS-CoV-2 receptor binding domain bound to Fab WCSL 129
分子名称: GLYCEROL, Spike protein S1, TETRAETHYLENE GLYCOL, ...
著者Pymm, P, Tan, L.L, Dietrich, M.H, Chan, L.J, Tham, W.H.
登録日2021-05-24
公開日2021-10-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
7MZL
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BU of 7mzl by Molmil
SARS-CoV-2 receptor binding domain bound to Fab PDI 210
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PDI 210 heavy chain, PDI 210 light chain, ...
著者Pymm, P, Chan, L.J, Dietrich, M.H, Tan, L.L, Tham, W.H.
登録日2021-05-24
公開日2021-10-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.7 Å)
主引用文献Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
3U8P
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BU of 3u8p by Molmil
Cytochrome b562 integral fusion with EGFP
分子名称: Cytochrome b562 integral fusion with enhanced green fluorescent protein, PROTOPORPHYRIN IX CONTAINING FE
著者Arpino, J, Czapinska, H, Piasecka, A, Edwards, W.R, Barker, P, Gajda, M, Bochtler, M, Jones, D.D.
登録日2011-10-17
公開日2012-08-29
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Structural basis for efficient chromophore communication and energy transfer in a constructed didomain protein scaffold.
J.Am.Chem.Soc., 134, 2012
7MZN
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BU of 7mzn by Molmil
SARS-CoV-2 receptor binding domain bound to Fab PDI 231
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PDI 231 heavy chain, PDI 231 light chain, ...
著者Pymm, P, Tan, L.L, Dietrich, M.H, Chan, L.J, Tham, W.H.
登録日2021-05-24
公開日2021-10-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
4OGX
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BU of 4ogx by Molmil
Crystal structure of Fab DX-2930 in complex with human plasma kallikrein at 2.4 Angstrom resolution
分子名称: DX-2930 HEAVY CHAIN, DX-2930 LIGHT CHAIN, Plasma kallikrein, ...
著者Edwards, T.E, Clifton, M.C, Abendroth, J, Nixon, A, Ladner, R.
登録日2014-01-16
公開日2014-07-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Inhibition of plasma kallikrein by a highly specific active site blocking antibody.
J.Biol.Chem., 289, 2014
7MZF
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BU of 7mzf by Molmil
SARS-CoV-2 receptor binding domain bound to Fab PDI 37
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ...
著者Pymm, P, Chan, L.J, Dietrich, M.H, Tan, L.L, Tham, W.H.
登録日2021-05-24
公開日2021-10-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.493 Å)
主引用文献Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
4OOL
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BU of 4ool by Molmil
Crystal structure of PBP3 in complex with compound 14 ((2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid)
分子名称: (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid, Cell division protein FtsI [Peptidoglycan synthetase]
著者Han, S, Caspers, N, Knafels, J.D.
登録日2014-02-03
公開日2014-05-07
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
7MZM
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BU of 7mzm by Molmil
SARS-CoV-2 receptor binding domain bound to Fab PDI 215
分子名称: ISOPROPYL ALCOHOL, PDI 215 heavy chain, PDI 215 light chain, ...
著者Pymm, P, Dietrich, M.H, Tan, L.L, Chan, L.J, Tham, W.H.
登録日2021-05-24
公開日2021-10-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Landscape of human antibody recognition of the SARS-CoV-2 receptor binding domain.
Cell Rep, 37, 2021
4OP8
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BU of 4op8 by Molmil
Room temperature crystal structure of stabilized TEM-1 beta-lactamase variant v.13 carrying G238S mutation
分子名称: CALCIUM ION, SULFATE ION, TEM-94 ES-beta-lactamase, ...
著者Dellus-Gur, E, Elias, M, Fraser, J.S, Tawfik, D.S.
登録日2014-02-05
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Negative Epistasis and Evolvability in TEM-1 beta-Lactamase--The Thin Line between an Enzyme's Conformational Freedom and Disorder.
J. Mol. Biol., 427, 2015
4OPQ
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BU of 4opq by Molmil
Room temperature crystal structure of stabilized TEM-1 beta-lactamase variant v.13 carrying R164S/G238S mutations
分子名称: CALCIUM ION, DI(HYDROXYETHYL)ETHER, SULFATE ION, ...
著者Dellus-Gur, E, Elias, M, Fraser, J.S, Tawfik, D.S.
登録日2014-02-06
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Negative Epistasis and Evolvability in TEM-1 beta-Lactamase--The Thin Line between an Enzyme's Conformational Freedom and Disorder.
J. Mol. Biol., 427, 2015
4OPZ
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BU of 4opz by Molmil
Crystal structure of stabilized TEM-1 beta-lactamase variant v.13 carrying G238S mutation in complex with boron-based inhibitor EC25
分子名称: 1,2-ETHANEDIOL, 3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid, ACETATE ION, ...
著者Dellus-Gur, E, Elias, M, Fraser, J.S, Tawfik, D.S.
登録日2014-02-07
公開日2015-05-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Negative Epistasis and Evolvability in TEM-1 beta-Lactamase--The Thin Line between an Enzyme's Conformational Freedom and Disorder.
J. Mol. Biol., 427, 2015
3U4E
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BU of 3u4e by Molmil
Crystal Structure of PG9 Fab in Complex with V1V2 Region from HIV-1 strain CAP45
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PG9 Heavy Chain, PG9 Light Chain, ...
著者Gorman, J, McLellan, J, Pancera, M, Kwong, P.D.
登録日2011-10-07
公開日2011-11-30
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2.185 Å)
主引用文献Structure of HIV-1 gp120 V1/V2 domain with broadly neutralizing antibody PG9.
Nature, 480, 2011
3U6K
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BU of 3u6k by Molmil
Ef-tu (escherichia coli) in complex with nvp-ldk733
分子名称: Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Palestrant, D.J.
登録日2011-10-12
公開日2012-02-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Antibacterial optimization of 4-aminothiazolyl analogues of the natural product GE2270 A: identification of the cycloalkylcarboxylic acids.
J.Med.Chem., 54, 2011
7N03
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BU of 7n03 by Molmil
Crystal structure of MTH1 in complex with compound 31
分子名称: 4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION
著者Eron, S.J.
登録日2021-05-24
公開日2021-11-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Development of an AchillesTAG degradation system and its application to control CAR-T activity
Curr Res Chem Biol, 1, 2021
3Q5H
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BU of 3q5h by Molmil
Clinically Useful Alkyl Amine Renin Inhibitors
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ...
著者Wu, Z, McKeever, B.M.
登録日2010-12-28
公開日2011-11-30
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility.
ACS Med Chem Lett, 2, 2011
7N13
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BU of 7n13 by Molmil
Crystal structure of MTH1 in complex with compound 32
分子名称: 4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION
著者Eron, S.J.
登録日2021-05-26
公開日2021-11-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Development of an AchillesTAG degradation system and its application to control CAR-T activity
Curr Res Chem Biol, 1, 2021
3Q7D
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BU of 3q7d by Molmil
Structure of (R)-naproxen bound to mCOX-2.
分子名称: (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
著者Duggan, K.C, Hermanson, D.J, Musee, J, Prusakiewicz, J.J, Scheib, J, Carter, B.D, Banerjee, S, Marnett, L.J.
登録日2011-01-04
公開日2011-11-09
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献(R)-Profens are substrate-selective inhibitors of endocannabinoid oxygenation by COX-2.
Nat.Chem.Biol., 7, 2011
4OBE
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BU of 4obe by Molmil
Crystal Structure of GDP-bound Human KRas
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Hunter, J.C, Gurbani, D, Chen, Z, Westover, K.D.
登録日2014-01-07
公開日2014-06-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Proc.Natl.Acad.Sci.USA, 111, 2014
7NIZ
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BU of 7niz by Molmil
Human 14-3-3 sigma in complex with human Estrogen Receptor alpha peptide and ligands Fusicoccin-A and WR-1065
分子名称: 14-3-3 protein sigma, Estrogen receptor, FUSICOCCIN, ...
著者Roversi, P, Falcicchio, M, Doveston, R.
登録日2021-02-14
公開日2021-12-01
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Cooperative stabilisation of 14-3-3 sigma protein-protein interactions via covalent protein modification.
Chem Sci, 12, 2021
7N41
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BU of 7n41 by Molmil
Crystal structure of TagA with UDP-ManNAc
分子名称: (2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase
著者Martinez, O.E, Cascio, D, Clubb, R.T.
登録日2021-06-03
公開日2021-12-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA.
J.Biol.Chem., 298, 2021
4MT4
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BU of 4mt4 by Molmil
Crystal structure of the Campylobacter jejuni CmeC outer membrane channel
分子名称: (2S)-1-(pentanoyloxy)propan-2-yl hexanoate, (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, CmeC, ...
著者Su, C.-C, Yu, E.W.
登録日2013-09-19
公開日2014-09-24
最終更新日2014-10-01
実験手法X-RAY DIFFRACTION (2.373 Å)
主引用文献Crystal structure of the Campylobacter jejuni CmeC outer membrane channel.
Protein Sci., 23, 2014
3Q7F
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BU of 3q7f by Molmil
Cryptococcus neoformans protein farnesyltransferase in complex with FPP and ethylenediamine inhibitor 1
分子名称: (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, FARNESYL DIPHOSPHATE, Farnesyltransferase alpha subunit, ...
著者Hast, M.A, Beese, L.S.
登録日2011-01-04
公開日2011-08-03
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structures of Cryptococcus neoformans Protein Farnesyltransferase Reveal Strategies for Developing Inhibitors That Target Fungal Pathogens.
J.Biol.Chem., 286, 2011

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