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7RN5
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BU of 7rn5 by Molmil
Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen
分子名称: ACETYL GROUP, MAGNESIUM ION, PYROPHOSPHATE, ...
著者Hruza, A, Strickland, C.L.
登録日2021-07-29
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen.
ACS Med Chem Lett, 12, 2021
7RNI
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BU of 7rni by Molmil
Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen
分子名称: ACETYL GROUP, DIMETHYLALLYL DIPHOSPHATE, MAGNESIUM ION, ...
著者Hruza, A, Strickland, C.L.
登録日2021-07-29
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.978 Å)
主引用文献Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen.
ACS Med Chem Lett, 12, 2021
9EPU
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BU of 9epu by Molmil
Crystal structure of the human CDKL5 kinase domain with compound CAF-382
分子名称: Cyclin-dependent kinase-like 5, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
著者Richardson, W, Chen, X, Newman, J.A, Bakshi, S, Lakshminarayana, B, Brooke, L, Bullock, A.N.
登録日2024-03-20
公開日2025-04-02
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structure of the human CDKL5 kinase domain with compound CAF-382
To Be Published
4IH6
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BU of 4ih6 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
分子名称: (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione, RNA-directed RNA polymerase
著者Harris, S.F, Wong, A.
登録日2012-12-18
公開日2013-07-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH7
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BU of 4ih7 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
分子名称: 3-(3-tert-butylphenyl)pyridin-2(1H)-one, RNA-directed RNA polymerase, ZINC ION
著者Harris, S.F, Wong, A.
登録日2012-12-18
公開日2013-07-03
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
7SUD
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BU of 7sud by Molmil
CryoEM structure of DNA-PK complex VIII
分子名称: ADENOSINE-5'-TRIPHOSPHATE, DNA-dependent protein kinase catalytic subunit, MAGNESIUM ION, ...
著者Chen, X, Liu, L, Gellert, M, Yang, W.
登録日2021-11-16
公開日2022-01-12
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Autophosphorylation transforms DNA-PK from protecting to processing DNA ends.
Mol.Cell, 82, 2022
7SU3
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BU of 7su3 by Molmil
CryoEM structure of DNA-PK complex VII
分子名称: ADENOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*AP*GP*CP*AP*GP*TP*AP*GP*AP*G)-3'), DNA (5'-D(*GP*CP*AP*TP*GP*CP*TP*CP*TP*AP*CP*TP*GP*CP*TP*TP*CP*GP*AP*TP*AP*TP*CP*G)-3'), ...
著者Chen, X, Liu, L, Gellert, M, Yang, W.
登録日2021-11-16
公開日2022-01-12
最終更新日2025-05-14
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Autophosphorylation transforms DNA-PK from protecting to processing DNA ends.
Mol.Cell, 82, 2022
7SII
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BU of 7sii by Molmil
Human STING bound to both cGAMP and 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide (Compound 53)
分子名称: 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide, Stimulator of interferon genes protein, cGAMP
著者Lu, D, Shang, G, Jie, L, Lu, Y, Bai, X.C, Zhang, X.
登録日2021-10-14
公開日2022-02-02
最終更新日2024-06-05
実験手法ELECTRON MICROSCOPY (3.45 Å)
主引用文献Activation of STING by targeting a pocket in the transmembrane domain.
Nature, 604, 2022
9GBF
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BU of 9gbf by Molmil
X-RAY structure of PHDvC5HCH tandem domain of NSD2
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, Histone-lysine N-methyltransferase NSD2, ...
著者Musco, G, Cocomazzi, P, Berardi, A, Knapp, S, Kramer, A.
登録日2024-07-31
公開日2024-12-18
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献The C-terminal PHDVC5HCH tandem domain of NSD2 is a combinatorial reader of unmodified H3K4 and tri-methylated H3K27 that regulates transcription of cell adhesion genes in multiple myeloma.
Nucleic Acids Res., 53, 2025
5YIM
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BU of 5yim by Molmil
Structure of a Legionella effector
分子名称: SdeA
著者Feng, Y, Dong, Y, Wang, W.
登録日2017-10-05
公開日2018-05-30
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (3.394 Å)
主引用文献Structural basis of ubiquitin modification by the Legionella effector SdeA.
Nature, 557, 2018
5YIK
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BU of 5yik by Molmil
Structure of a Legionella effector with its substrate
分子名称: SdeA, ubiquitin
著者Feng, Y, Dong, Y, Liu, Z.
登録日2017-10-05
公開日2018-05-30
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.102 Å)
主引用文献Structural basis of ubiquitin modification by the Legionella effector SdeA.
Nature, 557, 2018
8V5I
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BU of 8v5i by Molmil
Crystal structure of MAP4K4 in complex with an inhibitor
分子名称: (3M)-N~6~-(1,4-dimethyl-1H-pyrazol-3-yl)-3-(1-methyl-1H-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine, Mitogen-activated protein kinase kinase kinase kinase 4
著者Greasley, S.E, Diehl, W.
登録日2023-11-30
公開日2025-01-22
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Discovery of Highly Selective Inhibitors of Microtubule-Associated Serine/Threonine Kinase-like (MASTL).
J.Med.Chem., 67, 2024
5YIJ
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BU of 5yij by Molmil
Structure of a Legionella effector with substrates
分子名称: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, SdeA, Ubiquitin
著者Feng, Y, Mu, Y, Wang, H.
登録日2017-10-05
公開日2018-05-30
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.18 Å)
主引用文献Structural basis of ubiquitin modification by the Legionella effector SdeA.
Nature, 557, 2018
9J48
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BU of 9j48 by Molmil
GFP bound to 24-mer DARPin-apoferritin model 6c
分子名称: Designed ankyrin repeat proteins,Ferritin heavy chain, N-terminally processed, Green fluorescent protein
著者Lu, X, Yan, M, Zhang, H.M, Hao, Q.
登録日2024-08-09
公開日2025-06-04
実験手法ELECTRON MICROSCOPY (3.04 Å)
主引用文献A large, general and modular DARPin-apoferritin scaffold enables the visualization of small proteins by cryo-EM.
Iucrj, 12, 2025
9IVP
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BU of 9ivp by Molmil
24-mer DARPin-apoferritin scaffold in complex with the maltose binding protein
分子名称: DARPin,Ferritin heavy chain, N-terminally processed, Maltodextrin-binding protein
著者Lu, X, Yan, M, Zhang, H.M, Hao, Q.
登録日2024-07-24
公開日2025-06-04
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献A large, general and modular DARPin-apoferritin scaffold enables the visualization of small proteins by cryo-EM.
Iucrj, 12, 2025
5Z15
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BU of 5z15 by Molmil
Crystal structure of human TLR8 in complex with CU-CPT9c
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(7-chloranylquinolin-4-yl)-2-methyl-phenol, ...
著者Tanji, H, Ohto, U, Shimizu, T.
登録日2017-12-25
公開日2018-07-04
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Inhibition of Toll-like Receptor 8 by Specifically Targeting a Unique Allosteric Site and Locking Its Resting State
To Be Published
9IRV
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BU of 9irv by Molmil
MultiBody Refinement of dimeric DARPin and its bound GFP on a symmetric scaffold
分子名称: DARPin, Green fluorescent protein
著者Lu, X, Yan, M, Zhang, H.M, Hao, Q.
登録日2024-07-16
公開日2025-06-04
実験手法ELECTRON MICROSCOPY (3.47 Å)
主引用文献A large, general and modular DARPin-apoferritin scaffold enables the visualization of small proteins by cryo-EM.
Iucrj, 12, 2025
5Z14
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BU of 5z14 by Molmil
Crystal structure of human TLR8 in complex with CU-CPT9a
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(7-methoxyquinolin-4-yl)-2-methyl-phenol, ...
著者Tanji, H, Ohto, U, Shimizu, T.
登録日2017-12-25
公開日2018-07-04
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Inhibition of Toll-like Receptor 8 by Specifically Targeting a Unique Allosteric Site and Locking Its Resting State
To Be Published
8XMN
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BU of 8xmn by Molmil
Voltage-gated sodium channel Nav1.7 variant M2
分子名称: 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Yan, N, Li, Z, Wu, Q, Huang, G.
登録日2023-12-27
公開日2024-03-06
最終更新日2024-10-09
実験手法ELECTRON MICROSCOPY (3.37 Å)
主引用文献Dissection of the structure-function relationship of Na v channels.
Proc.Natl.Acad.Sci.USA, 121, 2024
8XMO
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BU of 8xmo by Molmil
Voltage-gated sodium channel Nav1.7 variant M4
分子名称: 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Yan, N, Li, Z, Wu, Q, Huang, G.
登録日2023-12-27
公開日2024-03-06
最終更新日2024-11-27
実験手法ELECTRON MICROSCOPY (3.39 Å)
主引用文献Dissection of the structure-function relationship of Na v channels.
Proc.Natl.Acad.Sci.USA, 121, 2024
8XMM
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BU of 8xmm by Molmil
Voltage-gated sodium channel Nav1.7 variant M9
分子名称: (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ...
著者Yan, N, Li, Z, Wu, Q, Huang, G.
登録日2023-12-27
公開日2024-03-06
最終更新日2024-10-09
実験手法ELECTRON MICROSCOPY (2.89 Å)
主引用文献Dissection of the structure-function relationship of Na v channels.
Proc.Natl.Acad.Sci.USA, 121, 2024
7TTZ
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BU of 7ttz by Molmil
Heterodimeric IgA Fc in complex with Staphylococcus aureus protein SSL7
分子名称: 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Boulanger, M.J, Verstraete, M, Heinkel, F, Escobar, E, Dixit, S, Von Kreudenstein, T.S.
登録日2022-02-02
公開日2023-02-01
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Engineering a pure and stable heterodimeric IgA for the development of multispecific therapeutics.
Mabs, 14, 2022
1Y01
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BU of 1y01 by Molmil
Crystal structure of AHSP bound to Fe(II) alpha-hemoglobin
分子名称: 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-XYLO-HEXITOL, Alpha-hemoglobin stabilizing protein, Hemoglobin alpha chain, ...
著者Feng, L, Gell, D.A, Zhou, S, Gu, L, Gow, A.J, Weiss, M.J, Mackay, J.P, Shi, Y.
登録日2004-11-14
公開日2004-12-21
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Molecular mechanism of AHSP-mediated stabilization of alpha-hemoglobin.
Cell(Cambridge,Mass.), 119, 2004
7TYQ
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BU of 7tyq by Molmil
TEAD2 bound to Compound 1
分子名称: Transcriptional enhancer factor TEF-4, ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
著者Noland, C.L, Fong, R.
登録日2022-02-14
公開日2023-05-03
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an expanded Hippo dependent landscape in cancers
To Be Published
7TYU
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BU of 7tyu by Molmil
TEAD2 bound to Compound 2
分子名称: (3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4
著者Noland, C.L, Fong, R.
登録日2022-02-14
公開日2023-05-03
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an expanded Hippo dependent landscape in cancers
To Be Published

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件を2025-06-04に公開中

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