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8R5C
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BU of 8r5c by Molmil
Crystal structure of human TRIM7 PRYSPRY domain bound to (2-(1-oxoisoindolin-2-yl)-3-phenylpropanoyl)-L-glutamine
分子名称: (2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM7, ...
著者Munoz Sosa, C.J, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2023-11-16
公開日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of human TRIM7 PRYSPRY domain
To Be Published
8R5B
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BU of 8r5b by Molmil
Crystal structure of human TRIM7 PRYSPRY domain bound to (3-phenoxybenzoyl)-L-glutamine
分子名称: (2~{S})-5-azanyl-5-oxidanylidene-2-[(3-phenoxyphenyl)carbonylamino]pentanoic acid, ACETIC ACID, E3 ubiquitin-protein ligase TRIM7
著者Munoz Sosa, C.J, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2023-11-16
公開日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of human TRIM7 PRYSPRY domain bound to (3-phenoxybenzoyl)-L-glutamine
To Be Published
8R5D
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BU of 8r5d by Molmil
Crystal structure of human TRIM7 PRYSPRY domain
分子名称: 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM7, MALONIC ACID
著者Munoz Sosa, C.J, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2023-11-16
公開日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of human TRIM7 PRYSPRY domain
To Be Published
6T6F
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BU of 6t6f by Molmil
Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 8 (CS275)
分子名称: 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D
著者Sorrell, F, Kraemer, A, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-10-18
公開日2020-01-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献CAMK1D bound to CS275
To Be Published
8BK0
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BU of 8bk0 by Molmil
Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with LDN-211904
分子名称: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chlorophenyl)-6-piperidin-4-yl-imidazo[1,2-a]pyridine-3-carboxamide
著者Zhubi, R, Gerninghaus, J, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC)
登録日2022-11-08
公開日2022-11-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with LDN-211904
To Be Published
8C13
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BU of 8c13 by Molmil
Crystal structure of pVHL:ElonginC:ElonginB complex bound to PROTAC JW48
分子名称: (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Kraemer, A, Weckesser, J, Knapp, S, Structural Genomics Consortium (SGC)
登録日2022-12-20
公開日2022-12-28
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
7Q2J
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BU of 7q2j by Molmil
Quaternary Complex of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC Homer
分子名称: Elongin-B, Elongin-C, N-[5-[4-[[5-[[(2S)-3,3-dimethyl-1-[(2S,4R)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide, ...
著者Kraemer, A, Doelle, A, Schwalm, M.P, Adhikari, B, Wolf, E, Knapp, S, Structural Genomics Consortium (SGC)
登録日2021-10-25
公開日2021-11-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
5LI3
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BU of 5li3 by Molmil
Crystal structure of HDAC-like protein from P. aeruginosa in complex with a photo-switchable inhibitor.
分子名称: (2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide, Acetoin utilization protein, POTASSIUM ION, ...
著者Kraemer, A, Meyer-Almes, F.J, Yildiz, O.
登録日2016-07-14
公開日2016-11-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors.
ACS Infect Dis, 3, 2017
6GJK
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BU of 6gjk by Molmil
A degradation product of PD 404182 (P2742) bound to Histone Deacetylase-like Amidohydrolase
分子名称: 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol, ACETATE ION, D-MALATE, ...
著者Kraemer, A, Meyer-Almes, F.J.
登録日2018-05-16
公開日2019-01-16
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Covalent inhibition of histone deacetylase 8 by 3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine.
Biochim Biophys Acta Gen Subj, 1863, 2019
6YUL
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BU of 6yul by Molmil
CK2 alpha bound to Macrocycle
分子名称: 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION
著者Kraemer, A, Hanke, T, Kurz, C, Celik, I, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-04-27
公開日2020-07-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor.
Eur.J.Med.Chem., 208, 2020
6YUM
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BU of 6yum by Molmil
CK2 alpha bound to unclosed Macrocycle
分子名称: 4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha, SULFATE ION
著者Kraemer, A, Hanke, T, Kurz, C, Celik, I, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-04-27
公開日2020-07-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor.
Eur.J.Med.Chem., 208, 2020
6Z83
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BU of 6z83 by Molmil
CK2 alpha bound to chemical probe SGC-CK2-1
分子名称: Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, SULFATE ION, ...
著者Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-06-02
公開日2020-07-29
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.171 Å)
主引用文献Development of a potent and selective chemical probe for the pleiotropic kinase CK2.
Cell Chem Biol, 28, 2021
6Z84
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BU of 6z84 by Molmil
CK2 alpha bound to chemical probe SGC-CK2-1 derivative
分子名称: Casein kinase II subunit alpha, SULFATE ION, ~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide
著者Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-06-02
公開日2020-07-29
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Development of a potent and selective chemical probe for the pleiotropic kinase CK2.
Cell Chem Biol, 28, 2021
7Q8T
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BU of 7q8t by Molmil
Crystal structure of NAMPT bound to ligand TSY535(compound 9a)
分子名称: Nicotinamide phosphoribosyltransferase, SULFATE ION, [(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[4-[[[4-(phenylsulfonyl)phenyl]carbamoylamino]methyl]phenyl]oxolan-2-yl]methyl dihydrogen phosphate
著者Kraemer, A, Tang, S, Butterworth, S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2021-11-11
公開日2021-11-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Chemistry-led investigations into the mode of action of NAMPT activators, resulting in the discovery of non-pyridyl class NAMPT activators.
Acta Pharm Sin B, 13, 2023
6T28
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BU of 6t28 by Molmil
Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640)
分子名称: 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ...
著者Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-10-08
公開日2019-11-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
6T29
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BU of 6t29 by Molmil
Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 18 (CS587)
分子名称: 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ...
著者Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-10-08
公開日2019-11-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.484 Å)
主引用文献Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
8P05
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BU of 8p05 by Molmil
Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with Leucettinib-92
分子名称: (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Casein kinase II subunit alpha, SULFATE ION
著者Kraemer, A, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC)
登録日2023-05-09
公開日2023-05-17
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B.
J.Med.Chem., 66, 2023
8P04
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BU of 8p04 by Molmil
Crystal structure of human CLK1 in complex with Leucettinib-92
分子名称: (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1
著者Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC)
登録日2023-05-09
公開日2023-05-17
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B.
J.Med.Chem., 66, 2023
8BB5
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BU of 8bb5 by Molmil
Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with Aryl linker
分子名称: 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ...
著者Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2022-10-12
公開日2022-11-09
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
8BB4
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BU of 8bb4 by Molmil
Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with C3 linker
分子名称: Elongin-B, Elongin-C, WD repeat-containing protein 5, ...
著者Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2022-10-12
公開日2022-11-09
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
6SYP
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BU of 6syp by Molmil
Human DHODH bound to inhibitor IPP/CNRS-A017
分子名称: 2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ...
著者Kraemer, A, Janin, Y, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-09-30
公開日2019-10-09
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor
Eur.J.Med.Chem., 208, 2020
5G17
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BU of 5g17 by Molmil
Bordetella Alcaligenes HDAH (T101A) bound to 9,9,9-trifluoro-8,8- dihydroxy-N-phenylnonanamide.
分子名称: 9,9,9-tris(fluoranyl)-8,8-bis(oxidanyl)-~{N}-phenyl-nonanamide, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, POTASSIUM ION, ...
著者Kraemer, A, Meyer-Almes, F.J, Yildiz, O.
登録日2016-03-23
公開日2017-04-12
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献The thermodynamic signature of ligand binding to histone deacetylase-like amidohydrolases is most sensitive to the flexibility in the L2-loop lining the active site pocket.
Biochim. Biophys. Acta, 1861, 2017
5G12
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BU of 5g12 by Molmil
Pseudomonas aeruginosa HDAH (Y313F) unliganded.
分子名称: HDAH, POTASSIUM ION, ZINC ION
著者Kraemer, A, Meyer-Almes, F.J, Yildiz, O.
登録日2016-03-23
公開日2016-12-07
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
5G0X
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BU of 5g0x by Molmil
Pseudomonas aeruginosa HDAH bound to acetate.
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, HDAH, ...
著者Kraemer, A, Meyer-Almes, F.J, Yildiz, O.
登録日2016-03-23
公開日2016-11-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
5G1B
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Bordetella Alcaligenes HDAH native
分子名称: DI(HYDROXYETHYL)ETHER, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, PENTAETHYLENE GLYCOL, ...
著者Kraemer, A, Meyer-Almes, F.J, Yildiz, O.
登録日2016-03-24
公開日2017-04-12
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The thermodynamic signature of ligand binding to histone deacetylase-like amidohydrolases is most sensitive to the flexibility in the L2-loop lining the active site pocket.
Biochim. Biophys. Acta, 1861, 2017

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