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7LGD
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BU of 7lgd by Molmil
HLA-B*07:02 in complex with SARS-CoV-2 nucleocapsid peptide N105-113
分子名称: Beta-2-microglobulin, CHLORIDE ION, HLA class I histocompatibility antigen, ...
著者Gras, S, Szeto, C, Chatzileontiadou, D.S.M.
登録日2021-01-20
公開日2021-04-21
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.88 Å)
主引用文献CD8 + T cells specific for an immunodominant SARS-CoV-2 nucleocapsid epitope cross-react with selective seasonal coronaviruses.
Immunity, 54, 2021
7LGT
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BU of 7lgt by Molmil
HLA-B*07:02 in complex with 229E-derived coronavirus nucleocapsid peptide N75-83
分子名称: BROMIDE ION, Beta-2-microglobulin, CHLORIDE ION, ...
著者Gras, S, Szeto, C, Chatzileontiadou, D.S.M.
登録日2021-01-21
公開日2021-04-21
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献CD8 + T cells specific for an immunodominant SARS-CoV-2 nucleocapsid epitope cross-react with selective seasonal coronaviruses.
Immunity, 54, 2021
4B1I
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BU of 4b1i by Molmil
Structure of human PARG catalytic domain in complex with OA-ADP-HPD
分子名称: (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol, GLYCEROL, ...
著者Brassington, C, Ellston, J, Hassall, G, Holdgate, G, Johnson, T, McAlister, M, Smith, G, Tucker, J.A, Watson, M.
登録日2012-07-10
公開日2012-12-19
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives.
Plos One, 7, 2012
4CBC
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BU of 4cbc by Molmil
Open-form NavMS Sodium Channel Pore (with C-terminal Domain) after thallium soak
分子名称: HEGA-10, ION TRANSPORT PROTEIN, SODIUM ION
著者Bagneris, C, Naylor, C.E, Wallace, B.A.
登録日2013-10-12
公開日2014-05-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.664 Å)
主引用文献Prokaryotic Navms Channel as a Structural and Functional Model for Eukaryotic Sodium Channel Antagonism.
Proc.Natl.Acad.Sci.USA, 111, 2014
4B1J
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BU of 4b1j by Molmil
Structure of human PARG catalytic domain in complex with ADP-HPD
分子名称: 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE, GLYCEROL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, ...
著者Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Overman, R, Smith, G, Tucker, J.A, Watson, M.
登録日2012-07-10
公開日2012-12-19
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives.
Plos One, 7, 2012
7QVJ
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BU of 7qvj by Molmil
ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29
分子名称: 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor
著者Breed, J.
登録日2022-01-21
公開日2023-02-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
7QVL
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BU of 7qvl by Molmil
OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38
分子名称: (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor
著者Breed, J.
登録日2022-01-21
公開日2023-02-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
8BSM
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BU of 8bsm by Molmil
Human GLS in complex with compound 18
分子名称: 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial 65 kDa chain, ...
著者Debreczeni, J.E.
登録日2022-11-25
公開日2023-01-18
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.782 Å)
主引用文献Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
8BSK
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Human GLS in complex with compound 3
分子名称: Glutaminase kidney isoform, mitochondrial 65 kDa chain, N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide), ...
著者Debreczeni, J.E.
登録日2022-11-25
公開日2023-01-18
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
8BSL
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BU of 8bsl by Molmil
Human GLS in complex with compound 12
分子名称: Glutaminase kidney isoform, mitochondrial, ~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide
著者Debreczeni, J.E.
登録日2022-11-25
公開日2023-01-18
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
8BSN
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BU of 8bsn by Molmil
Human GLS in complex with compound 27
分子名称: (2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial 65 kDa chain, ...
著者Debreczeni, J.E.
登録日2022-11-25
公開日2023-01-18
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.494 Å)
主引用文献Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
6H1T
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BU of 6h1t by Molmil
Structure of the BM3 heme domain in complex with clotrimazole
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, ...
著者Jeffreys, L.N, Munro, A.W.M, Leys, D.
登録日2018-07-12
公開日2019-02-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Sci Rep, 9, 2019
6H1L
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BU of 6h1l by Molmil
Structure of the BM3 heme domain in complex with tioconazole
分子名称: 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, Bifunctional cytochrome P450/NADPH--P450 reductase, ...
著者Jeffreys, L.N, Munro, A.W.M, Leys, D.
登録日2018-07-12
公開日2019-02-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.968 Å)
主引用文献Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Sci Rep, 9, 2019
6H1S
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BU of 6h1s by Molmil
Structure of the BM3 heme domain in complex with fluconazole
分子名称: 1,2-ETHANEDIOL, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Bifunctional cytochrome P450/NADPH--P450 reductase, ...
著者Jeffreys, L.N, Munro, A.W.M, Leys, D.
登録日2018-07-12
公開日2019-02-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Sci Rep, 9, 2019
6H1O
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BU of 6h1o by Molmil
Structure of the BM3 heme domain in complex with voriconazole
分子名称: 1,2-ETHANEDIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ...
著者Jeffreys, L.N, Munro, A.W.M, Leys, D.
登録日2018-07-12
公開日2019-02-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.734 Å)
主引用文献Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Sci Rep, 9, 2019
8GZB
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BU of 8gzb by Molmil
SARS-CoV-2 3CLpro
分子名称: 1,2-ETHANEDIOL, 2-(4-chlorophenyl)-1,3,4-oxadiazole, 3C-like proteinase nsp5
著者Wang, F, Cen, Y.X, Tian, P.
登録日2022-09-26
公開日2023-09-27
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Nature-inspired catalytic asymmetric rearrangement of cyclopropylcarbinyl cation.
Sci Adv, 9, 2023
8TL6
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BU of 8tl6 by Molmil
Cryo-EM structure of DDB1deltaB-DDA1-DCAF5
分子名称: DDB1- and CUL4-associated factor 5, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1
著者Yue, H, Hunkeler, M, Roy Burman, S.S, Fischer, E.S.
登録日2023-07-26
公開日2024-04-03
最終更新日2024-04-17
実験手法ELECTRON MICROSCOPY (2.63 Å)
主引用文献Targeting DCAF5 suppresses SMARCB1-mutant cancer by stabilizing SWI/SNF.
Nature, 628, 2024
1B28
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BU of 1b28 by Molmil
ARC REPRESSOR MYL MUTANT FROM SALMONELLA BACTERIOPHAGE P22
分子名称: PROTEIN (REGULATORY PROTEIN ARC)
著者Rietveld, A.W.M, Nooren, I.M.A, Sauer, R.T, Kaptein, R, Boelens, R.
登録日1998-12-05
公開日1999-11-03
最終更新日2023-12-27
実験手法SOLUTION NMR
主引用文献The solution structure and dynamics of an Arc repressor mutant reveal premelting conformational changes related to DNA binding.
Biochemistry, 38, 1999
1C47
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BU of 1c47 by Molmil
BINDING DRIVEN STRUCTURAL CHANGES IN CRYSTALINE PHOSPHOGLUCOMUTASE ASSOCIATED WITH CHEMICAL REACTION
分子名称: 1,6-di-O-phosphono-alpha-D-glucopyranose, ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE PHOSPHOTRANSFERASE, CADMIUM ION
著者Baranidharan, S, Ray Jr, W.J.
登録日1999-08-11
公開日1999-08-13
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Binding Driven Structural Changes in Crystaline Phosphoglucomutase Associated with Chemical Reaction
To be Published
1C4G
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BU of 1c4g by Molmil
PHOSPHOGLUCOMUTASE VANADATE BASED TRANSITION STATE ANALOG COMPLEX
分子名称: ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE, COBALT (II) ION, PROTEIN (ALPHA-D-GLUCOSE 1-PHOSPHATE PHOSPHOGLUCOMUTASE)
著者Baranidharan, S, Ray Jr, W.J.
登録日1999-08-24
公開日1999-08-27
最終更新日2024-12-25
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural Relationships at the Active Site of Phos in Analog Complexes
To be Published
4LDU
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BU of 4ldu by Molmil
Crystal structure of the DNA binding domain of Arabidopsis thaliana auxin response factor 5
分子名称: Auxin response factor 5, CHLORIDE ION
著者Boer, D.R, Freire-Rios, A, van den Berg, W.M.A, Weijers, D, Coll, M.
登録日2013-06-25
公開日2014-02-12
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural Basis for DNA Binding Specificity by the Auxin-Dependent ARF Transcription Factors.
Cell(Cambridge,Mass.), 156, 2014
7NP6
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BU of 7np6 by Molmil
ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257
分子名称: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma
著者Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
登録日2021-02-26
公開日2021-06-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
3TXG
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BU of 3txg by Molmil
HEWL co-crystallization with cisplatin in DMSO media with paratone as the cryoprotectant
分子名称: CHLORIDE ION, Cisplatin, DIMETHYL SULFOXIDE, ...
著者Tanley, S.W.M, Schreurs, A.M.M, Helliwell, J.R, Kroon-Batenburg, L.M.J.
登録日2011-09-23
公開日2013-01-30
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Experience with exchange and archiving of raw data: comparison of data from two diffractometers and four software packages on a series of lysozyme crystals.
J.Appl.Crystallogr., 46, 2013
3TXB
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BU of 3txb by Molmil
HEWL co-crystallization with cisplatin in aqueous media with glycerol as the cryoprotectant
分子名称: CHLORIDE ION, GLYCEROL, Lysozyme C, ...
著者Tanley, S.W.M, Schreurs, A.M.M, Helliwell, J.R, Kroon-Batenburg, L.M.J.
登録日2011-09-23
公開日2013-01-30
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Experience with exchange and archiving of raw data: comparison of data from two diffractometers and four software packages on a series of lysozyme crystals.
J.Appl.Crystallogr., 46, 2013
3TXJ
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BU of 3txj by Molmil
HEWL co-crystallization with NAG with silicone oil as the cryoprotectant
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Lysozyme C, ...
著者Tanley, S.W.M, Schreurs, A.M.M, Helliwell, J.R, Kroon-Batenburg, L.M.J.
登録日2011-09-23
公開日2013-01-30
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Experience with exchange and archiving of raw data: comparison of data from two diffractometers and four software packages on a series of lysozyme crystals.
J.Appl.Crystallogr., 46, 2013

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