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3OOF
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BU of 3oof by Molmil
Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
分子名称: 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid, Bile acid receptor, peptide of Nuclear receptor coactivator 1
著者Rudolph, M.G.
登録日2010-08-31
公開日2011-01-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties
Bioorg.Med.Chem.Lett., 21, 2011
4O22
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BU of 4o22 by Molmil
Binary complex of metal-free PKAc with SP20.
分子名称: Phosphorylated peptide pSP20., cAMP-dependent protein kinase catalytic subunit alpha.
著者Das, A, Kovalevsky, A.Y, Gerlits, O, Langan, P, Heller, W.T, Keshwani, M, Taylor, S.S.
登録日2013-12-16
公開日2014-05-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer.
Biochemistry, 53, 2014
9FBY
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BU of 9fby by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with (5-(4-chloro-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 5-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4
著者Chung, C.
登録日2024-05-14
公開日2024-06-26
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (1.853 Å)
主引用文献Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I-BET787.
J.Med.Chem., 67, 2024
9FBX
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BU of 9fbx by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one, ...
著者Chung, C.
登録日2024-05-14
公開日2024-06-26
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (1.602 Å)
主引用文献Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I-BET787.
J.Med.Chem., 67, 2024
3PNA
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BU of 3pna by Molmil
Crystal Structure of cAMP bound (91-244)RIa Subunit of cAMP-dependent Protein Kinase
分子名称: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, GLYCEROL, cAMP-dependent protein kinase type I-alpha regulatory subunit
著者Kim, C, Taylor, S.
登録日2010-11-18
公開日2011-02-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.503 Å)
主引用文献Cyclic AMP Analog Blocks Kinase Activation by Stabilizing Inactive Conformation: Conformational Selection Highlights a New Concept in Allosteric Inhibitor Design.
Mol Cell Proteomics, 10, 2011
6E21
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BU of 6e21 by Molmil
Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20
分子名称: ADENOSINE-5'-DIPHOSPHATE, STRONTIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ...
著者Kovalevsky, A, Gerlits, O.O, Taylor, S.
登録日2018-07-10
公開日2019-04-03
最終更新日2023-10-25
実験手法NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
主引用文献Zooming in on protons: Neutron structure of protein kinase A trapped in a product complex.
Sci Adv, 5, 2019
2KNR
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BU of 2knr by Molmil
Solution structure of protein Atu0922 from A. tumefaciens. Northeast Structural Genomics Consortium target AtT13. Ontario Center for Structural Proteomics target ATC0905
分子名称: Uncharacterized protein ATC0905
著者Gutmanas, A, Yee, S, Lemak, A, Fares, A, Semesi, A, Montelione, G.T, Arrowsmith, C.H, Northeast Structural Genomics Consortium (NESG), Ontario Centre for Structural Proteomics (OCSP)
登録日2009-09-02
公開日2009-11-03
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Solution NMR structure of protein atc0905 from A. tumefaciens
To be Published
4LKS
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BU of 4lks by Molmil
Structure of CBM32-3 from a family 31 glycoside hydrolase from Clostridium perfringens in complex with galactose
分子名称: CALCIUM ION, Glycosyl hydrolase, family 31/fibronectin type III domain protein, ...
著者Grondin, J.M, Duan, D, Kirlin, A.C, Furness, H.S, Allingham, J.S, Smith, S.P.
登録日2013-07-08
公開日2014-12-24
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Diverse modes of galacto-specific carbohydrate recognition by a family 31 glycoside hydrolase from Clostridium perfringens.
Plos One, 12, 2017
2JOQ
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BU of 2joq by Molmil
Solution Structure of Protein HP0495 from H. pylori; Northeast structural genomics consortium target PT2; Ontario Centre for Structural Proteomics target HP0488
分子名称: Hypothetical protein HP_0495
著者Gutmanas, A, Lemak, A, Yee, A, Karra, M, Srisailam, S, Semesi, A, Arrowsmith, C.H, Northeast Structural Genomics Consortium (NESG), Ontario Centre for Structural Proteomics (OCSP)
登録日2007-03-19
公開日2007-04-03
最終更新日2024-05-08
実験手法SOLUTION NMR
主引用文献Solution Structure of Protein HP0495 from H. pylori
To be Published
2JQ4
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BU of 2jq4 by Molmil
Complete resonance assignments and solution structure calculation of ATC2521 (NESG ID: AtT6) from Agrobacterium tumefaciens
分子名称: Hypothetical protein Atu2571
著者Srisailam, S, Lemak, A, Yee, A, Karra, M.D, Lukin, J.A, Arrowsmith, C.H, Northeast Structural Genomics Consortium (NESG)
登録日2007-05-29
公開日2007-06-12
最終更新日2024-05-08
実験手法SOLUTION NMR
主引用文献Solution Structure of a protein (ATC2521)of unknown function from Agrobacterium tumefaciens
To be Published
2JN4
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BU of 2jn4 by Molmil
Solution NMR Structure of Protein RP4601 from Rhodopseudomonas palustris. Northeast Structural Genomics Consortium Target RpT2; Ontario Center for Structural Proteomics Target RP4601.
分子名称: Hypothetical protein fixU, nifT
著者Lemak, A, Srisailam, S, Yee, A, Karra, M.D, Lukin, J.A, Arrowsmith, C.H, Northeast Structural Genomics Consortium (NESG)
登録日2006-12-22
公開日2007-01-23
最終更新日2024-05-08
実験手法SOLUTION NMR
主引用文献Solution structure of a hypothetical protein RP4601 from Rhodopseudomonas palustris
To be Published
4LPL
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BU of 4lpl by Molmil
Structure of CBM32-1 from a family 31 glycoside hydrolase from Clostridium perfringens
分子名称: CALCIUM ION, Glycosyl hydrolase, family 31/fibronectin type III domain protein, ...
著者Grondin, J.M, Duan, D, Heather, F.S, Spencer, C.A, Allingham, J.S, Smith, S.P.
登録日2013-07-16
公開日2014-07-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Diverse modes of galacto-specific carbohydrate recognition by a family 31 glycoside hydrolase from Clostridium perfringens.
Plos One, 12, 2017
2JTV
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BU of 2jtv by Molmil
Solution Structure of protein RPA3401, Northeast Structural Genomics Consortium Target RpT7, Ontario Center for Structural Proteomics Target RP3384
分子名称: Protein of Unknown Function
著者Ignatchenko, A, Gutmanas, A, Lemak, A, Yee, A, Karra, M, Srisailam, S, Arrowsmith, C, Northeast Structural Genomics Consortium (NESG)
登録日2007-08-07
公開日2007-10-09
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Solution Structure of protein RPA3401, Northeast Structural Genomics Consortium Target RpT7, Ontario Center for Structural Proteomics Target RP3384
TO BE PUBLISHED
5UIX
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BU of 5uix by Molmil
Crystal Structure of the DH576 CD4bs Fab (unliganded) from the RV305 HIV Vaccine Trial
分子名称: DH576 Fab heavy chain, DH576 Fab light chain
著者Fera, D, Harrison, S.C.
登録日2017-01-15
公開日2017-03-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.501 Å)
主引用文献Boosting of HIV envelope CD4 binding site antibodies with long variable heavy third complementarity determining region in the randomized double blind RV305 HIV-1 vaccine trial.
PLoS Pathog., 13, 2017
4LQR
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BU of 4lqr by Molmil
Structure of CBM32-3 from a family 31 glycoside hydrolase from Clostridium perfringens
分子名称: CALCIUM ION, Glycosyl hydrolase, family 31/fibronectin type III domain protein
著者Grondin, J.M, Furness, H.S, Duan, D, Spencer, C.A, Allingham, J.S, Smith, S.P.
登録日2013-07-19
公開日2014-07-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Diverse modes of galacto-specific carbohydrate recognition by a family 31 glycoside hydrolase from Clostridium perfringens.
Plos One, 12, 2017
2KEO
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BU of 2keo by Molmil
Solution NMR structure of human protein HS00059, cytochrome-b5-like domain of the HERC2 E3 ligase. Northeast structural genomics consortium (NESG) target ht98a
分子名称: Probable E3 ubiquitin-protein ligase HERC2
著者Lemak, A, Gutmanas, A, Fares, C, Quyang, H, Li, Y, Montelione, G, Arrowsmith, C, Dhe-Paganon, S, Northeast Structural Genomics Consortium (NESG)
登録日2009-01-30
公開日2009-02-24
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Solution NMR Structure of human protein HS00059
To be Published
2KDB
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BU of 2kdb by Molmil
Solution Structure of human ubiquitin-like domain of Herpud2_9_85, Northeast Structural Genomics Consortium (NESG) target HT53A
分子名称: Homocysteine-responsive endoplasmic reticulum-resident ubiquitin-like domain member 2 protein
著者Wu, B, Yee, A, Fares, C, Lemak, A, Gutmanas, A, Doherty, R, Semesi, A, Dhe-Paganon, S, Arrowsmith, C, Northeast Structural Genomics Consortium (NESG), Structural Genomics Consortium (SGC)
登録日2009-01-06
公開日2009-02-10
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Structure of human homocysteine-inducible, endoplasmic reticulum stress-inducible, ubiquitin-like domain member 2 (Herpud2 or Herp)
To be Published
2KKU
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BU of 2kku by Molmil
Solution structure of protein af2351 from Archaeoglobus fulgidus. Northeast Structural Genomics Consortium target AtT9/Ontario Center for Structural Proteomics Target af2351
分子名称: Uncharacterized protein
著者Wu, B, Yee, A, Fares, C, Lemak, A, Rumpel, S, Semest, A, Montelione, G.T, Arrowsmith, C.H, Northeast Structural Genomics Consortium (NESG), Ontario Centre for Structural Proteomics (OCSP)
登録日2009-06-29
公開日2009-07-14
最終更新日2024-05-08
実験手法SOLUTION NMR
主引用文献Solution structure of protein af2351 from Archaeoglobus fulgidus. Northeast Structural Genomics Consortium target AtT9/Ontario Center for Structural Proteomics Target af2351
To be Published
2KR1
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BU of 2kr1 by Molmil
Solution NMR structure of zinc binding N-terminal domain of ubiquitin-protein ligase E3A from Homo Sapiens. Northeast Structural Genomics Consortium (NESG) target HR3662
分子名称: Ubiquitin protein ligase E3A, ZINC ION
著者Lemak, A, Yee, A, Fares, C, Semesi, A, Xiao, R, Montelione, G, Dhe-Paganon, S, Arrowsmith, C, Northeast Structural Genomics Consortium (NESG), Structural Genomics Consortium (SGC)
登録日2009-11-27
公開日2009-12-22
最終更新日2020-02-26
実験手法SOLUTION NMR
主引用文献Zn-binding AZUL domain of human ubiquitin protein ligase Ube3A.
J.Biomol.Nmr, 51, 2011
6XR4
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BU of 6xr4 by Molmil
Integrative in situ structure of Parkinsons disease-linked human LRRK2
分子名称: Leucine-rich repeat serine/threonine-protein kinase 2
著者Villa, E, Lasker, K, Audagnotto, M.
登録日2020-07-10
公開日2020-08-19
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (14 Å)
主引用文献The In Situ Structure of Parkinson's Disease-Linked LRRK2.
Cell, 182, 2020
4UYF
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BU of 4uyf by Molmil
N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)
分子名称: 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, ...
著者Chung, C, Bamborough, P, Gosmini, R.
登録日2014-08-31
公開日2014-10-08
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
6ZB0
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BU of 6zb0 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-benzyl-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2, ...
著者Chung, C.
登録日2020-06-06
公開日2020-08-05
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.613 Å)
主引用文献The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
6Z8P
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BU of 6z8p by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK973
分子名称: (2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide, 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ...
著者Chung, C.
登録日2020-06-02
公開日2020-10-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献GSK973 Is an Inhibitor of the Second Bromodomains (BD2s) of the Bromodomain and Extra-Terminal (BET) Family.
Acs Med.Chem.Lett., 11, 2020
6ZB1
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BU of 6zb1 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK620
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide
著者Chung, C.
登録日2020-06-06
公開日2020-08-05
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
6ZB2
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C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK549
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ...
著者Chung, C.
登録日2020-06-06
公開日2020-08-05
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.282 Å)
主引用文献The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020

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