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2DJY
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BU of 2djy by Molmil
Solution structure of Smurf2 WW3 domain-Smad7 PY peptide complex
分子名称: Mothers against decapentaplegic homolog 7, Smad ubiquitination regulatory factor 2
著者Chong, P.A, Lin, H, Wrana, J.L, Forman-Kay, J.D.
登録日2006-04-06
公開日2006-05-02
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献An Expanded WW Domain Recognition Motif Revealed by the Interaction between Smad7 and the E3 Ubiquitin Ligase Smurf2.
J.Biol.Chem., 281, 2006
6MD4
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BU of 6md4 by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Rosiglitazone and Oleic acid
分子名称: 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), OLEIC ACID, ...
著者Shang, J, Kojetin, D.J.
登録日2018-09-03
公開日2019-01-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Elife, 7, 2018
6MD1
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BU of 6md1 by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with GW9662 and Oleic acid
分子名称: 2-chloro-5-nitro-N-phenylbenzamide, OLEIC ACID, Peroxisome proliferator-activated receptor gamma
著者Shang, J, Kojetin, D.J.
登録日2018-09-03
公開日2019-01-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Elife, 7, 2018
5CEO
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BU of 5ceo by Molmil
DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile
分子名称: 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12
著者HARRIS, S.F, YIN, J.
登録日2015-07-07
公開日2015-10-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
5CEN
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BU of 5cen by Molmil
Crystal structure of DLK (kinase domain)
分子名称: Mitogen-activated protein kinase kinase kinase 12
著者HARRIS, S.F, YIN, J.
登録日2015-07-07
公開日2015-10-14
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
5CEP
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BU of 5cep by Molmil
DLK in complex with inhibitor N-(1-isopropyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
分子名称: Mitogen-activated protein kinase kinase kinase 12, N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
著者HARRIS, S.F, YIN, J.
登録日2015-07-07
公開日2015-10-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
5CEQ
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BU of 5ceq by Molmil
DLK in complex with inhibitor 2-((1-cyclopentyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)amino)isonicotinonitrile
分子名称: 2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12
著者HARRIS, S.F, YIN, J.
登録日2015-07-07
公開日2015-10-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.911 Å)
主引用文献Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
8T4C
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BU of 8t4c by Molmil
Membrane-associated thioredoxin oxidoreductase FetE from Campylobacter jejuni
分子名称: GLYCEROL, SULFATE ION, Thioredoxin oxidoreductase
著者Chan, A.C, Murphy, M.E.
登録日2023-06-09
公開日2023-08-09
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Dissecting components of the Campylobacter jejuni fetMP-fetABCDEF gene cluster in iron scavenging.
Biorxiv, 2023
6UK1
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BU of 6uk1 by Molmil
Crystal structure of nucleotide-binding domain 2 (NBD2) of the human Cystic Fibrosis Transmembrane Conductance Regulator (CFTR)
分子名称: ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION
著者Wang, C, Vorobiev, S.M, Vernon, R.M, Khazanov, N, Senderowitz, H, Forman-Kay, J.D, Hunt, J.F.
登録日2019-10-03
公開日2020-10-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.693 Å)
主引用文献A thermodynamically stabilized form of the second nucleotide binding domain from human CFTR shows a catalytically inactive conformation
To Be Published
6WED
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BU of 6wed by Molmil
Copper-bound E44Q variant of Campylobacter jejuni P19
分子名称: COPPER (II) ION, SULFATE ION, Uncharacterized protein
著者Chan, A.C, Murphy, M.E.
登録日2020-04-02
公開日2021-02-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A copper site is required for iron transport by the periplasmic proteins P19 and FetP.
Metallomics, 12, 2020
6WEE
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BU of 6wee by Molmil
Copper-bound M88I variant of Campylobacter jejuni P19
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, COPPER (II) ION, GLYCEROL, ...
著者Chan, A.C, Murphy, M.E.
登録日2020-04-02
公開日2021-02-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A copper site is required for iron transport by the periplasmic proteins P19 and FetP.
Metallomics, 12, 2020
6WEF
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BU of 6wef by Molmil
Copper-bound D92H variant of Campylobacter jejuni P19
分子名称: COPPER (II) ION, GLYCEROL, SULFATE ION, ...
著者Chan, A.C, Murphy, M.E.
登録日2020-04-02
公開日2021-02-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.501 Å)
主引用文献A copper site is required for iron transport by the periplasmic proteins P19 and FetP.
Metallomics, 12, 2020
3RIY
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BU of 3riy by Molmil
Sirt5 is an NAD-dependent protein lysine demalonylase and desuccinylase
分子名称: NAD-dependent deacetylase sirtuin-5, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION, ...
著者Zhou, Y, Hao, Q.
登録日2011-04-14
公開日2011-11-23
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Sirt5 is a NAD-dependent protein lysine demalonylase and desuccinylase
Science, 334, 2011
3RIG
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BU of 3rig by Molmil
Sirt5 is an NAD-dependent protein lysine demalonylase and desuccinylase
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, NAD-dependent deacetylase sirtuin-5, ZINC ION, ...
著者Zhou, Y.
登録日2011-04-13
公開日2011-11-23
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Sirt5 is a NAD-dependent protein lysine demalonylase and desuccinylase
Science, 334, 2011
3ZG6
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BU of 3zg6 by Molmil
The novel de-long chain fatty acid function of human sirt6
分子名称: ADENOSINE-5-DIPHOSPHORIBOSE, GLYCEROL, NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-6, ...
著者Wang, Y, Hao, Q.
登録日2012-12-15
公開日2013-04-03
最終更新日2013-04-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Sirt6 Regulates Tnf-Alpha Secretion Through Hydrolysis of Long-Chain Fatty Acyl Lysine
Nature, 496, 2013
6AVI
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BU of 6avi by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with GW9662 and Nonanoic acid
分子名称: 2-chloro-5-nitro-N-phenylbenzamide, Peroxisome proliferator-activated receptor gamma, nonanoic acid
著者Shang, J, Kojetin, D.J.
登録日2017-09-02
公開日2018-09-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Elife, 7, 2018
6AUG
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BU of 6aug by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with SR16832
分子名称: 2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide, Peroxisome proliferator-activated receptor gamma, nonanoic acid
著者Shang, J, Kojetin, D.J.
登録日2017-08-31
公開日2018-09-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Elife, 7, 2018
5Y2F
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BU of 5y2f by Molmil
Human SIRT6 in complex with allosteric activator MDL-801
分子名称: 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, 9-mer peptide QTARKSTGG, DI(HYDROXYETHYL)ETHER, ...
著者Zhang, J, Huang, Z, Song, K.
登録日2017-07-25
公開日2018-11-07
最終更新日2018-11-28
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Identification of a cellularly active SIRT6 allosteric activator.
Nat. Chem. Biol., 14, 2018
5UGM
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BU of 5ugm by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Edaglitazone
分子名称: (5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma, nonanoic acid
著者Shang, J, Kojetin, D.J.
登録日2017-01-09
公開日2018-01-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Elife, 7, 2018
5UV1
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BU of 5uv1 by Molmil
Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluorogeranyl Diphosphate
分子名称: (+)-limonene synthase, (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, MANGANESE (II) ION
著者Prem Kumar, R, Malik, K, Oprian, D.D.
登録日2017-02-17
公開日2017-03-22
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues.
Biochemistry, 56, 2017
5UV2
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BU of 5uv2 by Molmil
Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluoroneryl Diphosphate
分子名称: (+)-limonene synthase, (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, MANGANESE (II) ION
著者Prem Kumar, R, Malik, K, Oprian, D.D.
登録日2017-02-17
公開日2017-03-22
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues.
Biochemistry, 56, 2017
6MCZ
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BU of 6mcz by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Arachidonic Acid
分子名称: ARACHIDONIC ACID, Peroxisome proliferator-activated receptor gamma
著者Shang, J, Kojetin, D.J.
登録日2018-09-03
公開日2019-01-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Elife, 7, 2018
6MD2
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BU of 6md2 by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with GW9662 and Arachidonic acid
分子名称: 2-chloro-5-nitro-N-phenylbenzamide, ARACHIDONIC ACID, Peroxisome proliferator-activated receptor gamma
著者Shang, J, Kojetin, D.J.
登録日2018-09-03
公開日2019-01-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Elife, 7, 2018
6MD0
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BU of 6md0 by Molmil
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Oleic Acid
分子名称: OLEIC ACID, Peroxisome proliferator-activated receptor gamma
著者Shang, J, Kojetin, D.J.
登録日2018-09-03
公開日2019-01-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Elife, 7, 2018
6NR0
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BU of 6nr0 by Molmil
SIRT2(56-356) with covalent intermediate between mechanism-based inhibitor Glucose-TM-1beta and 1'-SH ADP-ribose
分子名称: GLYCEROL, NAD-dependent protein deacetylase sirtuin-2, N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide, ...
著者Price, I.R, Hong, J.
登録日2019-01-22
公開日2020-01-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献A Glycoconjugated SIRT2 Inhibitor with Aqueous Solubility Allows Structure-Based Design of SIRT2 Inhibitors.
Acs Chem.Biol., 14, 2019

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