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3WJ1
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BU of 3wj1 by Molmil
Crystal structure of SSHESTI
Descriptor: Carboxylesterase, octyl beta-D-glucopyranoside
Authors:Ohara, K, Unno, H, Oshima, Y, Furukawa, K, Fujino, N, Hirooka, K, Hemmi, H, Takahashi, S, Nishino, T, Kusunoki, M, Nakayama, T.
Deposit date:2013-10-03
Release date:2014-07-30
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural insights into the low pH adaptation of a unique carboxylesterase from Ferroplasma: altering the pH optima of two carboxylesterases.
J.Biol.Chem., 289, 2014
3WJ2
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BU of 3wj2 by Molmil
Crystal structure of ESTFA (FE-lacking apo form)
Descriptor: Carboxylesterase
Authors:Ohara, K, Unno, H, Oshima, Y, Furukawa, K, Fujino, N, Hirooka, K, Hemmi, H, Takahashi, S, Nishino, T, Kusunoki, M, Nakayama, T.
Deposit date:2013-10-03
Release date:2014-07-30
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Structural insights into the low pH adaptation of a unique carboxylesterase from Ferroplasma: altering the pH optima of two carboxylesterases.
J.Biol.Chem., 289, 2014
5ZUI
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BU of 5zui by Molmil
Crystal Structure of HSP104 from Chaetomium thermophilum
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Heat Shock Protein 104, SULFATE ION
Authors:Hanazono, Y, Inoue, Y, Noguchi, K, Yohda, M, Shinohara, K, Takeda, K, Miki, K.
Deposit date:2018-05-07
Release date:2019-06-19
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Split conformation of Chaetomium thermophilum Hsp104 disaggregase.
Structure, 2021
7CG3
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BU of 7cg3 by Molmil
Staggered ring conformation of CtHsp104 (Hsp104 from Chaetomium Thermophilum)
Descriptor: Heat shock protein 104
Authors:Inoue, Y, Hanazono, Y, Noi, K, Kawamoto, A, Kimatsuka, M, Harada, R, Takeda, K, Iwamasa, N, Shibata, K, Noguchi, K, Shigeta, Y, Namba, K, Ogura, T, Miki, K, Shinohara, K, Yohda, M.
Deposit date:2020-06-30
Release date:2021-04-28
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (5.1 Å)
Cite:Split conformation of Chaetomium thermophilum Hsp104 disaggregase.
Structure, 29, 2021
4P9N
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BU of 4p9n by Molmil
Crystal structure of sshesti PE mutant
Descriptor: Carboxylesterase
Authors:Unno, H.
Deposit date:2014-04-04
Release date:2014-07-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Insights into the Low pH Adaptation of a Unique Carboxylesterase from Ferroplasma: ALTERING THE pH OPTIMA OF TWO CARBOXYLESTERASES.
J.Biol.Chem., 289, 2014
8YFY
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BU of 8yfy by Molmil
CRYSTAL STRUCTURE OF THE EST1 H274D MUTANT AT PH 4.2
Descriptor: Carboxylesterase, octyl beta-D-glucopyranoside
Authors:Unno, H, Oshima, Y, Nishino, T, Nakayama, T, Kusunoki, M.
Deposit date:2024-02-26
Release date:2024-07-10
Last modified:2024-08-28
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Lowering pH optimum of activity of SshEstI, a slightly alkaliphilic archaeal esterase of the hormone-sensitive lipase family.
J.Biosci.Bioeng., 138, 2024
8YFZ
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BU of 8yfz by Molmil
CRYSTAL STRUCTURE OF THE EST1 H274E MUTANT AT PH 4.2
Descriptor: Carboxylesterase, octyl beta-D-glucopyranoside
Authors:Unno, H, Oshima, Y, Nishino, T, Nakayama, T, Kusunoki, M.
Deposit date:2024-02-26
Release date:2024-07-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Lowering pH optimum of activity of SshEstI, a slightly alkaliphilic archaeal esterase of the hormone-sensitive lipase family.
J.Biosci.Bioeng., 2024
7YV1
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BU of 7yv1 by Molmil
Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor LUNA18 and KA30L Fab
Descriptor: GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, KA30L Fab H-chain, ...
Authors:Irie, M, Fukami, T.A, Matsuo, A, Saka, K, Nishimura, M, Saito, H, Torizawa, T, Tanada, M, Ohta, A.
Deposit date:2022-08-18
Release date:2023-07-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.454 Å)
Cite:Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
7YUZ
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BU of 7yuz by Molmil
Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP8784
Descriptor: AP8784, GUANOSINE-5'-DIPHOSPHATE, IODIDE ION, ...
Authors:Irie, M, Fukami, T.A, Tanada, M, Ohta, A, Torizawa, T.
Deposit date:2022-08-18
Release date:2023-07-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.878 Å)
Cite:Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
7DC8
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BU of 7dc8 by Molmil
Crystal structure of Switch Ab Fab and hIL6R in complex with ATP
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Interleukin-6 receptor subunit alpha, SULFATE ION, ...
Authors:Kadono, S, Fukami, T.A, Kawauchi, H, Torizawa, T, Mimoto, F.
Deposit date:2020-10-23
Release date:2021-01-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.757 Å)
Cite:Exploitation of Elevated Extracellular ATP to Specifically Direct Antibody to Tumor Microenvironment.
Cell Rep, 33, 2020
7DC7
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BU of 7dc7 by Molmil
Crystal structure of D12 Fab-ATP complex
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, D12 Fab heavy chain, D12 Fab light chain
Authors:Kawauchi, H, Fukami, T.A, Tatsumi, K, Torizawa, T, Mimoto, F.
Deposit date:2020-10-23
Release date:2021-01-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Exploitation of Elevated Extracellular ATP to Specifically Direct Antibody to Tumor Microenvironment.
Cell Rep, 33, 2020
8JJS
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BU of 8jjs by Molmil
Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP10343
Descriptor: GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAA-ILE-SAR-SAR-7T2-SAR-IAE-LEU-MEA-MLE-7TK, ...
Authors:Irie, M, Fukami, T.A, Tanada, M, Ohta, A, Torizawa, T.
Deposit date:2023-05-31
Release date:2023-07-26
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.534 Å)
Cite:Development of Orally Bioavailable Peptides Targeting an Intracellular Protein: From a Hit to a Clinical KRAS Inhibitor.
J.Am.Chem.Soc., 145, 2023
3WIG
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BU of 3wig by Molmil
Human MEK1 kinase in complex with CH5126766 and MgAMP-PNP
Descriptor: CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Lukacs, C.M, Janson, C, Schuck, V.
Deposit date:2013-09-12
Release date:2014-06-04
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Disruption of CRAF-Mediated MEK Activation Is Required for Effective MEK Inhibition in KRAS Mutant Tumors
Cancer Cell, 25, 2014
3W0T
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BU of 3w0t by Molmil
Human Glyoxalase I with an N-hydroxypyridone derivative inhibitor
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lactoylglutathione lyase, N-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)phenyl]methanesulfonamide, ...
Authors:Fukami, T.A, Irie, M, Matsuura, T.
Deposit date:2012-11-02
Release date:2013-11-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.351 Å)
Cite:N-Hydroxypyridone-based glyoxalase I inhibitors mimicking binding interactions of the substrate
To be Published
3VW9
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BU of 3vw9 by Molmil
Human Glyoxalase I with an N-hydroxypyridone inhibitor
Descriptor: 1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lactoylglutathione lyase, ...
Authors:Fukami, T.A, Irie, M, Matsuura, T.
Deposit date:2012-08-10
Release date:2012-12-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Design and evaluation of azaindole-substituted N-hydroxypyridones as glyoxalase I inhibitors
Bioorg.Med.Chem.Lett., 22, 2012
3W0U
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BU of 3w0u by Molmil
human Glyoxalase I with an N-hydroxypyridone inhibitor
Descriptor: Lactoylglutathione lyase, N-[3-(1-Hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl)-5-methanesulfonylamino-phenyl]-methanesulfonamide, ZINC ION
Authors:Fukami, T.A, Irie, M, Matsuura, T.
Deposit date:2012-11-02
Release date:2013-11-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:N-Hydroxypyridone-based glyoxalase I inhibitors mimicking binding interactions of the substrate
to be published
8DOY
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BU of 8doy by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198
Descriptor: 2-(2-METHOXYETHOXY)ETHANOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3C-like proteinase nsp5, ...
Authors:Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H.
Deposit date:2022-07-14
Release date:2022-08-24
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Potent and biostable inhibitors of the main protease of SARS-CoV-2.
Iscience, 25, 2022
9FQI
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BU of 9fqi by Molmil
E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7)
Descriptor: 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ...
Authors:Schimpl, M.
Deposit date:2024-06-17
Release date:2024-07-31
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
9FQJ
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BU of 9fqj by Molmil
E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12)
Descriptor: 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ...
Authors:Schimpl, M.
Deposit date:2024-06-17
Release date:2024-07-31
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.563 Å)
Cite:Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
9FQH
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BU of 9fqh by Molmil
E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1)
Descriptor: 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ...
Authors:Schimpl, M.
Deposit date:2024-06-17
Release date:2024-07-31
Last modified:2024-09-04
Method:X-RAY DIFFRACTION (1.786 Å)
Cite:Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024

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PDB entries from 2024-09-18

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