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PDB: 2033 件
5QIC
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BU of 5qic by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z30620520
分子名称: FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1, cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
著者MacKinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandao-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W.
登録日2018-05-22
公開日2018-07-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHQ
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BU of 5qhq by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000574a
分子名称: 1,2-ETHANEDIOL, 1-[(4-fluorophenyl)methyl]benzimidazole, Protein FAM83B
著者Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N.
登録日2018-05-18
公開日2018-12-19
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIG
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BU of 5qig by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z1407672867
分子名称: 2-cyclopropyl-1~{H}-imidazole-4-carboxamide, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1
著者MacKinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandao-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W.
登録日2018-05-22
公開日2018-07-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIH
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BU of 5qih by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z2697514548
分子名称: 1-methylindazole-3-carboxamide, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1
著者MacKinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandao-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W.
登録日2018-05-22
公開日2018-07-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHI
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BU of 5qhi by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000271a
分子名称: 1,2-ETHANEDIOL, IODIDE ION, Protein FAM83B, ...
著者Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N.
登録日2018-05-18
公開日2018-12-19
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHJ
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BU of 5qhj by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000709a
分子名称: (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol, 1,2-ETHANEDIOL, IODIDE ION, ...
著者Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N.
登録日2018-05-18
公開日2018-12-19
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QH8
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BU of 5qh8 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with PCM-0102558
分子名称: 1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]ethan-1-one, ACETATE ION, Peroxisomal coenzyme A diphosphatase NUDT7
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHO
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BU of 5qho by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000010a
分子名称: 1,2-ETHANEDIOL, Protein FAM83B, di(piperidin-1-yl)methanone
著者Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N.
登録日2018-05-18
公開日2018-12-19
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIX
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BU of 5qix by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103007
分子名称: 1,2-ETHANEDIOL, N-(3-phenylprop-2-yn-1-yl)acetamide, UNKNOWN LIGAND, ...
著者Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
登録日2018-08-10
公開日2019-12-18
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Covalent fragment group deposition
To Be Published
5QHS
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BU of 5qhs by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FF000014a
分子名称: 1,2-ETHANEDIOL, 1-methyl-3-oxidanyl-pyridin-2-one, Protein FAM83B
著者Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N.
登録日2018-05-18
公開日2018-12-19
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QID
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BU of 5qid by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z1787627869
分子名称: 5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1
著者MacKinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandao-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W.
登録日2018-05-22
公開日2018-07-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QH9
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BU of 5qh9 by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with PCM-0102716
分子名称: 1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one, ACETATE ION, Peroxisomal coenzyme A diphosphatase NUDT7
著者Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2018-05-15
公開日2019-03-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHP
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BU of 5qhp by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000554a
分子名称: 1,2-ETHANEDIOL, 5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol, Protein FAM83B
著者Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N.
登録日2018-05-18
公開日2018-12-19
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIR
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BU of 5qir by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102305
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(4-fluoro-3-methylphenyl)methyl]acetamide, ...
著者Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
登録日2018-08-10
公開日2019-12-18
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Covalent fragment group deposition
To Be Published
5QHL
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BU of 5qhl by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000551a
分子名称: 1,2-ETHANEDIOL, IODIDE ION, Protein FAM83B, ...
著者Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N.
登録日2018-05-18
公開日2018-12-19
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIB
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BU of 5qib by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with FMOPL000388a
分子名称: 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, 5-(cyclohexylamino)pyrimidine-2,4(1H,3H)-dione, Hydroxyacid oxidase 1
著者MacKinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandao-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W.
登録日2018-05-22
公開日2018-07-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QHR
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BU of 5qhr by Molmil
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000635a
分子名称: 1,2-ETHANEDIOL, N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine, Protein FAM83B
著者Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N.
登録日2018-05-18
公開日2018-12-19
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
5QIP
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BU of 5qip by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102153
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ubiquitin thioesterase OTUB2, ...
著者Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
登録日2018-08-10
公開日2019-12-18
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Covalent fragment group deposition
To Be Published
5QIV
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BU of 5qiv by Molmil
Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102998
分子名称: 1,2-ETHANEDIOL, N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide, UNKNOWN LIGAND, ...
著者Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F.
登録日2018-08-10
公開日2019-12-18
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Covalent fragment group deposition
To Be Published
5RLV
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BU of 5rlv by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2467208649
分子名称: Helicase, N-(propan-2-yl)-1H-benzimidazol-2-amine, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RM8
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BU of 5rm8 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1614545742
分子名称: Helicase, PHOSPHATE ION, ZINC ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.143 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RH1
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BU of 5rh1 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643)
分子名称: 2-(5-chlorothiophen-2-yl)-N-(pyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-05-15
公開日2020-05-27
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RLF
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BU of 5rlf by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z235341991
分子名称: Helicase, N-(2-methoxy-5-methylphenyl)glycinamide, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.235 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RLU
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BU of 5rlu by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z744754722
分子名称: 2-(thiophen-2-yl)-1H-imidazole, Helicase, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.347 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RME
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BU of 5rme by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z26333434
分子名称: 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, Helicase, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021

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件を2024-10-09に公開中

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