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5HDV
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BU of 5hdv by Molmil
BACE-1 incomplex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
分子名称: 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
著者Orth, P.
登録日2016-01-05
公開日2016-03-16
最終更新日2016-04-27
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HE5
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BU of 5he5 by Molmil
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
分子名称: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
著者Orth, P.
登録日2016-01-05
公開日2016-03-16
最終更新日2016-04-27
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
1SQQ
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BU of 1sqq by Molmil
Crystal Structure Analysis of Bovine Bc1 with Methoxy Acrylate Stilbene (MOAS)
分子名称: Cytochrome b, Cytochrome c1, heme protein, ...
著者Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D.
登録日2004-03-19
公開日2005-10-25
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex.
J.Mol.Biol., 341, 2004
3I7C
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BU of 3i7c by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor NA-PP2
分子名称: 1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1
著者Larson, E.T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
登録日2009-07-08
公開日2010-02-09
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Toxoplasma gondii calcium-dependent protein kinase 1 is a target for selective kinase inhibitors.
Nat.Struct.Mol.Biol., 17, 2010
1SQB
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BU of 1sqb by Molmil
Crystal Structure Analysis of Bovine Bc1 with Azoxystrobin
分子名称: Cytochrome b, Cytochrome c1, heme protein, ...
著者Esser, L, Quinn, B, Li, Y.F, Zhang, M, Elberry, M, Yu, L, Yu, C.A, Xia, D.
登録日2004-03-18
公開日2004-09-07
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex
J.Mol.Biol., 341, 2004
7NDS
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BU of 7nds by Molmil
Crystal structure of TphC in a closed conformation
分子名称: Tripartite tricarboxylate transporter substrate binding protein, terephthalic acid
著者Levy, C.
登録日2021-02-02
公開日2021-11-03
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural basis of terephthalate recognition by solute binding protein TphC.
Nat Commun, 12, 2021
7NDR
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BU of 7ndr by Molmil
Crystal structure of TphC in an open conformation
分子名称: 1,2-ETHANEDIOL, Tripartite tricarboxylate transporter substrate binding protein
著者Levy, C.
登録日2021-02-02
公開日2021-11-03
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Structural basis of terephthalate recognition by solute binding protein TphC.
Nat Commun, 12, 2021
6USZ
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BU of 6usz by Molmil
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Vigers, G.P, Smith, D.J.
登録日2019-10-28
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
4XXI
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BU of 4xxi by Molmil
Crystal structure of the Bilin-binding domain of phycobilisome core-membrane linker ApcE
分子名称: PHYCOCYANOBILIN, Phycobiliprotein ApcE
著者Tang, K, Ding, W.-L, Hoppner, A, Gartner, W, Zhao, K.-H.
登録日2015-01-30
公開日2015-12-16
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The terminal phycobilisome emitter, LCM: A light-harvesting pigment with a phytochrome chromophore
Proc.Natl.Acad.Sci.USA, 112, 2015
3I79
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BU of 3i79 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1)
分子名称: 1,2-ETHANEDIOL, Calmodulin-domain protein kinase 1
著者Larson, E.T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
登録日2009-07-08
公開日2009-08-11
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Toxoplasma gondii calcium-dependent protein kinase 1 is a target for selective kinase inhibitors.
Nat.Struct.Mol.Biol., 17, 2010
5J8V
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BU of 5j8v by Molmil
Structure of rabbit ryanodine receptor RyR1 open state activated by calcium ion
分子名称: Ryanodine receptor 1
著者Wang, X, Wei, R, Yin, C, Sun, F.
登録日2016-04-08
公開日2016-09-14
最終更新日2019-12-11
実験手法ELECTRON MICROSCOPY (4.9 Å)
主引用文献Structural insights into Ca(2+)-activated long-range allosteric channel gating of RyR1
Cell Res., 26, 2016
6USX
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BU of 6usx by Molmil
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
分子名称: 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Vigers, G.P, Smith, D.J.
登録日2019-10-28
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
7BQY
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BU of 7bqy by Molmil
THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom
分子名称: 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
著者Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z.
登録日2020-03-26
公開日2020-04-22
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
6UT0
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BU of 6ut0 by Molmil
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Vigers, G.P, Smith, D.J.
登録日2019-10-29
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
4XXU
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BU of 4xxu by Molmil
ModA - chromate bound
分子名称: Chromate, Molybdate-binding periplasmic protein
著者He, C, Karpus, J, Ajiboye, I.
登録日2015-01-30
公開日2016-09-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Structure of chromate bound ModA from E.coli at 1.43 Angstroms resolution.
To Be Published
8G93
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BU of 8g93 by Molmil
Crystal structures of 17-beta-hydroxysteroid dehydrogenase 13
分子名称: 3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide, Hydroxysteroid 17-beta dehydrogenase 13, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Liu, S.
登録日2023-02-21
公開日2023-08-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13.
Nat Commun, 14, 2023
8CYF
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BU of 8cyf by Molmil
WhiB3 bound to SigmaAr4-RNAP Beta flap tip chimera and DNA
分子名称: CACODYLATE ION, DNA (5'-D(*CP*AP*CP*CP*AP*CP*AP*AP*CP*CP*GP*AP*TP*TP*TP*T)-3'), DNA (5'-D(*GP*AP*AP*AP*AP*TP*CP*GP*GP*TP*TP*GP*TP*GP*GP*T)-3'), ...
著者Wan, T, Zhang, L.M.
登録日2022-05-23
公開日2023-05-17
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Structural basis of DNA binding by the WhiB-like transcription factor WhiB3 in Mycobacterium tuberculosis.
J.Biol.Chem., 299, 2023
8G9V
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BU of 8g9v by Molmil
Crystal structures of 17-beta-hydroxysteroid dehydrogenase 13
分子名称: 17-beta-hydroxysteroid dehydrogenase 13, 4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Liu, S.
登録日2023-02-22
公開日2023-08-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.645 Å)
主引用文献Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13.
Nat Commun, 14, 2023
8G89
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BU of 8g89 by Molmil
HSD17B13 in complex with cofactor and inhibitor
分子名称: 3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide, Hydroxysteroid 17-beta dehydrogenase 13, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Liu, S.
登録日2023-02-17
公開日2023-08-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.222 Å)
主引用文献Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13.
Nat Commun, 14, 2023
8G84
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BU of 8g84 by Molmil
Crystal structures of HSD17B13 complexes
分子名称: Hydroxysteroid 17-beta dehydrogenase 13, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Liu, S.
登録日2023-02-17
公開日2023-08-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.467 Å)
主引用文献Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13.
Nat Commun, 14, 2023
4XXK
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BU of 4xxk by Molmil
Crystal structure of the Semet-derivative of the Bilin-binding domain of phycobilisome core-membrane linker ApcE
分子名称: PHYCOCYANOBILIN, Phycobiliprotein ApcE
著者Tang, K, Ding, W.-L, Hoppner, A, Gartner, W, Zhao, K.-H.
登録日2015-01-30
公開日2015-12-16
最終更新日2016-01-13
実験手法X-RAY DIFFRACTION (2.97 Å)
主引用文献The terminal phycobilisome emitter, LCM: A light-harvesting pigment with a phytochrome chromophore.
Proc.Natl.Acad.Sci.USA, 112, 2015
5JYK
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BU of 5jyk by Molmil
Deg9 crystal under 289K
分子名称: GLYCEROL, Protease Do-like 9
著者Ouyang, M, Zhang, L.X.
登録日2016-05-14
公開日2017-05-31
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.297 Å)
主引用文献The crystal structure of Deg9 reveals a novel octameric-type HtrA protease
Nat Plants, 3, 2017
6VPX
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BU of 6vpx by Molmil
Nanodisc of full-length HIV-1 Envelope glycoprotein clone AMC011 in complex with one PGT151 Fab and three 10E8 Fabs
分子名称: (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Rantalainen, K, Ward, A.B.W.
登録日2020-02-04
公開日2020-04-22
最終更新日2020-07-29
実験手法ELECTRON MICROSCOPY (5 Å)
主引用文献HIV-1 Envelope and MPER Antibody Structures in Lipid Assemblies.
Cell Rep, 31, 2020
4YLA
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BU of 4yla by Molmil
Crystal structure of the indole prenyltransferase MpnD complexed with indolactam V and DMSPP
分子名称: (2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one, Aromatic prenyltransferase, DIMETHYLALLYL S-THIOLODIPHOSPHATE, ...
著者Mori, T, Morita, H, Abe, I.
登録日2015-03-05
公開日2016-03-16
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Manipulation of prenylation reactions by structure-based engineering of bacterial indolactam prenyltransferases.
Nat Commun, 7, 2016
4WN9
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BU of 4wn9 by Molmil
Structure of the Nitrogenase MoFe Protein from Clostridium pasteurianum Pressurized with Xenon
分子名称: 3-HYDROXY-3-CARBOXY-ADIPIC ACID, FE (III) ION, FE(8)-S(7) CLUSTER, ...
著者Morrison, C.N, Hoy, J.A, Rees, D.C.
登録日2014-10-11
公開日2015-03-18
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Substrate Pathways in the Nitrogenase MoFe Protein by Experimental Identification of Small Molecule Binding Sites.
Biochemistry, 54, 2015

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