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5WQX
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BU of 5wqx by Molmil
Covalent bond formation of synthetic ligand with hPPARg-LBD
Descriptor: 2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Kojima, H, Itoh, T, Yamamoto, K.
Deposit date:2016-11-29
Release date:2017-11-22
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:On-site reaction for PPAR gamma modification using a specific bifunctional ligand
Bioorg. Med. Chem., 25, 2017
5WR0
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BU of 5wr0 by Molmil
Huisgen cycloaddition for PPARg-LBD labeling by soaking method
Descriptor: (E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine, Peroxisome proliferator-activated receptor gamma
Authors:Kojima, H, Itoh, T, Yamamoto, K.
Deposit date:2016-11-29
Release date:2017-11-22
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:On-site reaction for PPAR gamma modification using a specific bifunctional ligand
Bioorg. Med. Chem., 25, 2017
5WR1
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BU of 5wr1 by Molmil
Covalent bond formation of bifunctional ligand with hPPARg-LBD
Descriptor: 2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Kojima, H, Itoh, T, Yamamoto, K.
Deposit date:2016-11-29
Release date:2017-11-22
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:On-site reaction for PPAR gamma modification using a specific bifunctional ligand
Bioorg. Med. Chem., 25, 2017
8HHQ
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BU of 8hhq by Molmil
Covalent bond formation between cysteine of PPARg-LBD and iodoacetic acid
Descriptor: GLYCOLIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Kojima, H, Itoh, T.
Deposit date:2022-11-16
Release date:2023-09-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Covalent Modifier Discovery Using Hydrogen/Deuterium Exchange-Mass Spectrometry.
J.Med.Chem., 66, 2023
8HHP
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BU of 8hhp by Molmil
Crystal structure of PPARg-LBD complexed with three partial agonists, one nTZDpa and two LT175
Descriptor: (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid, 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Kojima, H, Itoh, T.
Deposit date:2022-11-16
Release date:2023-11-22
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Covalent Modifier Discovery Using Hydrogen/Deuterium Exchange-Mass Spectrometry.
J.Med.Chem., 66, 2023
6JEY
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BU of 6jey by Molmil
Covalent bond formation between ynone moiety of synthetic fatty acid and hPPARg-LBD
Descriptor: (9Z,12Z,15Z,18Z,21Z)-5-oxidanylidenetetracosa-9,12,15,18,21-pentaen-6-ynoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Kojima, H, Yamamoto, K, Itoh, T.
Deposit date:2019-02-07
Release date:2020-02-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Cyclization Reaction-Based Turn-on Probe for Covalent Labeling of Target Proteins.
Cell Chem Biol, 27, 2020
6JF0
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BU of 6jf0 by Molmil
Covalent labeling of hPPARg-LBD by turn-on fluorescent probe mediated by conjugate addition and cyclization
Descriptor: 7-methoxychromen-2-one, Peroxisome proliferator-activated receptor gamma, methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate
Authors:Kojima, H, Yamamoto, K, Itoh, T.
Deposit date:2019-02-07
Release date:2020-02-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Cyclization Reaction-Based Turn-on Probe for Covalent Labeling of Target Proteins.
Cell Chem Biol, 27, 2020
6JEZ
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BU of 6jez by Molmil
Covalent labeling of rVDR-LBD by turn-on fluorescent probe mediated by conjugate addition and cyclization
Descriptor: (1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2- methylenecyclohexane-1,3-diol, 7-(diethylamino)chromen-2-one, Mediator of RNA polymerase II transcription subunit 1, ...
Authors:Kojima, H, Yamamoto, K, Itoh, T.
Deposit date:2019-02-07
Release date:2020-02-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Cyclization Reaction-Based Turn-on Probe for Covalent Labeling of Target Proteins.
Cell Chem Biol, 27, 2020
5XE9
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BU of 5xe9 by Molmil
Crystal Structure of the Complex of the Peptidase Domain of Streptococcus mutans ComA with a Small Molecule Inhibitor.
Descriptor: Putative ABC transporter, ATP-binding protein ComA, [(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate
Authors:Ishii, S, Fukui, K, Yokoshima, S, Kumagai, K, Beniyama, Y, Kodama, T, Fukuyama, T, Okabe, T, Nagano, T, Kojima, H, Yano, T.
Deposit date:2017-04-03
Release date:2017-06-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.101 Å)
Cite:High-throughput Screening of Small Molecule Inhibitors of the Streptococcus Quorum-sensing Signal Pathway
Sci Rep, 7, 2017
5XE8
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BU of 5xe8 by Molmil
Crystal Structure of the Peptidase Domain of Streptococcus mutans ComA
Descriptor: DI(HYDROXYETHYL)ETHER, Putative ABC transporter, ATP-binding protein ComA
Authors:Ishii, S, Fukui, K, Yokoshima, S, Kumagai, K, Beniyama, Y, Kodama, T, Fukuyama, T, Okabe, T, Nagano, T, Kojima, H, Yano, T.
Deposit date:2017-04-03
Release date:2017-06-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:High-throughput Screening of Small Molecule Inhibitors of the Streptococcus Quorum-sensing Signal Pathway
Sci Rep, 7, 2017
4WUA
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BU of 4wua by Molmil
Crystal structure of human SRPK1 complexed to an inhibitor SRPIN340
Descriptor: CITRIC ACID, N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide, SRSF protein kinase 1, ...
Authors:Hoshina, M, Ikura, T, Hosoya, T, Hagiwara, M, Ito, N.
Deposit date:2014-10-31
Release date:2015-09-16
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of a Dual Inhibitor of SRPK1 and CK2 That Attenuates Pathological Angiogenesis of Macular Degeneration in Mice
Mol.Pharmacol., 88, 2015
7EVT
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BU of 7evt by Molmil
Crystal structure of the N-terminal degron-truncated human glutamine synthetase
Descriptor: Glutamine synthetase
Authors:Chek, M.F, Kim, S.Y, Mori, T, Hakoshima, T.
Deposit date:2021-05-22
Release date:2021-11-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Crystal structure of N-terminal degron-truncated human glutamine synthetase.
Acta Crystallogr.,Sect.F, 77, 2021
5WQJ
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BU of 5wqj by Molmil
Crystal structure of 3-Mercaptopyruvate Sulfurtransferase(3MST) in complex with compound1
Descriptor: 2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-carboxamide, SODIUM ION, Sulfurtransferase
Authors:Suwanai, Y, Toma-Fukai, S, Shimizu, T.
Deposit date:2016-11-27
Release date:2017-09-06
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Discovery and Mechanistic Characterization of Selective Inhibitors of H2S-producing Enzyme: 3-Mercaptopyruvate Sulfurtransferase (3MST) Targeting Active-site Cysteine Persulfide
Sci Rep, 7, 2017
5WQK
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BU of 5wqk by Molmil
Crystal structure of 3-Mercaptopyruvate Sulfurtransferase(3MST) in complex with compound1
Descriptor: 4-methyl-2-(2-naphthalen-1-yl-2-oxidanylidene-ethyl)sulfanyl-1~{H}-pyrimidin-6-one, SODIUM ION, Sulfurtransferase
Authors:Suwanai, Y, Toma-Fukai, S, Shimizu, T.
Deposit date:2016-11-27
Release date:2017-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Mechanistic Characterization of Selective Inhibitors of H2S-producing Enzyme: 3-Mercaptopyruvate Sulfurtransferase (3MST) Targeting Active-site Cysteine Persulfide
Sci Rep, 7, 2017
4ZY3
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BU of 4zy3 by Molmil
Crystal Structure of Keap1 in Complex with a small chemical compound, K67
Descriptor: FORMIC ACID, Kelch-like ECH-associated protein 1, N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
Authors:Fukutomi, T, Iso, T, Suzuki, T, Takagi, K, Mizushima, T, Komatsu, M, Yamamoto, M.
Deposit date:2015-05-21
Release date:2016-05-25
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:p62/Sqstm1 promotes malignancy of HCV-positive hepatocellular carcinoma through Nrf2-dependent metabolic reprogramming
Nat Commun, 7, 2016
8J6N
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BU of 8j6n by Molmil
Crystal structure of Cystathionine gamma-lyase in complex with compound 1
Descriptor: 1,2-ETHANEDIOL, Cystathionine gamma-lyase, GLYCEROL, ...
Authors:Hibi, R, Toma-Fukai, S, Shimizu, T, Hanaoka, K.
Deposit date:2023-04-26
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a cystathionine gamma-lyase (CSE) selective inhibitor targeting active-site pyridoxal 5'-phosphate (PLP) via Schiff base formation.
Sci Rep, 13, 2023
3UIX
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BU of 3uix by Molmil
Crystal structure of Pim1 kinase in complex with small molecule inhibitor
Descriptor: 2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol, CALCIUM ION, CHLORIDE ION, ...
Authors:Parker, L.J.
Deposit date:2011-11-06
Release date:2012-04-11
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A novel pim-1 kinase inhibitor targeting residues that bind the substrate Peptide.
J.Mol.Biol., 417, 2012
3UMW
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BU of 3umw by Molmil
Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indazol-3-yl)methylene]-6-methoxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one
Descriptor: (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one, GLYCEROL, Proto-oncogene serine/threonine-protein kinase pim-1, ...
Authors:Parker, L.J, Handa, N, Yokoyama, S.
Deposit date:2011-11-14
Release date:2012-10-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Rational evolution of a novel type of potent and selective proviral integration site in Moloney murine leukemia virus kinase 1 (PIM1) inhibitor from a screening-hit compound.
J.Med.Chem., 55, 2012
7EBT
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BU of 7ebt by Molmil
Crystal structure of Aedes aegypti Noppera-bo, glutathione S-transferase epsilon 8, in glutathione-bound form
Descriptor: CALCIUM ION, GLUTATHIONE, Glutathione transferase
Authors:Inaba, K, Koiwai, K, Senda, M, Senda, T, Niwa, R.
Deposit date:2021-03-11
Release date:2022-01-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Bmc Biol., 20, 2022
7EBW
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BU of 7ebw by Molmil
Crystal structure of Aedes aegypti Noppera-bo, glutathione S-transferase epsilon 8, in desmethylglycitein and glutathione-bound form
Descriptor: 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one, CALCIUM ION, GLUTATHIONE, ...
Authors:Inaba, K, Koiwai, K, Senda, M, Senda, T, Niwa, R.
Deposit date:2021-03-11
Release date:2022-01-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Bmc Biol., 20, 2022
7EBV
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BU of 7ebv by Molmil
Crystal structure of Aedes aegypti Noppera-bo, glutathione S-transferase epsilon 8, in luteolin- and glutathione-bound form
Descriptor: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, CALCIUM ION, GLUTATHIONE, ...
Authors:Inaba, K, Koiwai, K, Senda, M, Senda, T, Niwa, R.
Deposit date:2021-03-11
Release date:2022-01-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Bmc Biol., 20, 2022
7EBU
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BU of 7ebu by Molmil
Crystal structure of Aedes aegypti Noppera-bo, glutathione S-transferase epsilon 8, in Daidzein- and glutathione-bound form
Descriptor: 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one, CALCIUM ION, GLUTATHIONE, ...
Authors:Inaba, K, Koiwai, K, Senda, M, Senda, T, Niwa, R.
Deposit date:2021-03-11
Release date:2022-01-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Bmc Biol., 20, 2022
3WAW
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BU of 3waw by Molmil
Crystal Structure of Autotaxin in Complex with 2BoA
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Nishimasu, H, Ishitani, R, Nureki, O.
Deposit date:2013-05-09
Release date:2013-07-31
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Screening and X-ray Crystal Structure-based Optimization of Autotaxin (ENPP2) Inhibitors, Using a Newly Developed Fluorescence Probe
Acs Chem.Biol., 8, 2013
3WAY
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BU of 3way by Molmil
Crystal Structure of Autotaxin in Complex with 4BoA
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Nishimasu, H, Ishitani, R, Nureki, O.
Deposit date:2013-05-09
Release date:2013-07-31
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.746 Å)
Cite:Screening and X-ray Crystal Structure-based Optimization of Autotaxin (ENPP2) Inhibitors, Using a Newly Developed Fluorescence Probe
Acs Chem.Biol., 8, 2013
3WAX
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BU of 3wax by Molmil
Crystal Structure of Autotaxin in Complex with 3BoA
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Nishimasu, H, Ishitani, R, Nureki, O.
Deposit date:2013-05-09
Release date:2013-07-31
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.899 Å)
Cite:Screening and X-ray Crystal Structure-based Optimization of Autotaxin (ENPP2) Inhibitors, Using a Newly Developed Fluorescence Probe
Acs Chem.Biol., 8, 2013

 

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