7GSY
 
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7GT5
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000529a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate | | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | | 登録日 | 2024-01-03 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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7GS7
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000621a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | | 登録日 | 2024-01-03 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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7GSA
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7GT0
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4QIE
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4P7V
 | | Structural insights into higher-order assembly and function of the bacterial microcompartment protein PduA | | 分子名称: | GLYCEROL, Polyhedral bodies | | 著者 | Pang, A, Frank, S, Brown, I.R, Warren, M.J, Pickersgill, R.W. | | 登録日 | 2014-03-27 | | 公開日 | 2014-06-04 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Structural Insights into Higher Order Assembly and Function of the Bacterial Microcompartment Protein PduA.
J.Biol.Chem., 289, 2014
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4H6O
 | | Sterol 14-alpha demethylase (CYP51)from Trypanosoma cruzi in complex with the inhibitor NEU321 (1-(3-(4-chloro-3,5-dimethylphenoxy)benzyl)-1H-imidazole | | 分子名称: | 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha demethylase | | 著者 | Wawrzak, Z, Hargrove, T.Y, Pollastri, M.P, Lepesheva, G.I. | | 登録日 | 2012-09-19 | | 公開日 | 2013-03-20 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Antitrypanosomal Lead Discovery: Identification of a Ligand-Efficient Inhibitor of Trypanosoma cruzi CYP51 and Parasite Growth.
J.Med.Chem., 56, 2013
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4NPW
 | | Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine) | | 分子名称: | 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | | 著者 | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | | 登録日 | 2013-11-22 | | 公開日 | 2014-07-16 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1
MEDCHEMCOMM, 2014
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5RKE
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z906021418 | | 分子名称: | 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide, PH-interacting protein | | 著者 | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | 登録日 | 2020-06-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.291 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model
To Be Published
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8OGW
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02 | | 分子名称: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02
To Be Published
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5SDK
 | | PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z416341642 | | 分子名称: | (2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION | | 著者 | Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. | | 登録日 | 2022-01-20 | | 公開日 | 2022-02-09 | | 実験手法 | X-RAY DIFFRACTION (1.977 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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3X1J
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3X1K
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4BY0
 | | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'- difluoro-(1,1'-biphenyl)-4-carboxamide | | 分子名称: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | 著者 | Choi, J.Y, Calvet, C.M, Vierira, D.F, Gunatilleke, S.S, Cameron, M.D, McKerrow, J.H, Podust, L.M, Roush, W.R. | | 登録日 | 2013-07-16 | | 公開日 | 2014-01-22 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi
Acs Med.Chem.Lett., 5, 2014
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5RKR
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1432018343 | | 分子名称: | (2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol, PH-interacting protein | | 著者 | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | 登録日 | 2020-06-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model
To Be Published
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5RKM
 | | PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z2017168803 | | 分子名称: | (2S)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol, PH-interacting protein | | 著者 | Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. | | 登録日 | 2020-06-02 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | PanDDA analysis group deposition of ground-state model
To Be Published
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7H1J
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z68299550 | | 分子名称: | 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... | | 著者 | Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F. | | 登録日 | 2024-04-03 | | 公開日 | 2024-05-08 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
To Be Published
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7FVN
 | | PanDDA analysis group deposition -- PHIP in complex with Z371875396 | | 分子名称: | N-(propan-2-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | 著者 | Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. | | 登録日 | 2023-03-09 | | 公開日 | 2023-03-29 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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7FV7
 | | PanDDA analysis group deposition -- PHIP in complex with Z1929967066 | | 分子名称: | (3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)piperazine-1-carboxamide, PH-interacting protein | | 著者 | Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. | | 登録日 | 2023-03-09 | | 公開日 | 2023-03-29 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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7GPC
 | | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z57328552 | | 分子名称: | 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol, DIMETHYL SULFOXIDE, Protease 3C | | 著者 | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-24 | | 公開日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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7GPM
 | | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z979742720 | | 分子名称: | 5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole, DIMETHYL SULFOXIDE, Protease 3C | | 著者 | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-24 | | 公開日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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7GPD
 | | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z57472297 | | 分子名称: | 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea, Protease 3C | | 著者 | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-24 | | 公開日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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7H2K
 | | PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z18769001 | | 分子名称: | (2S)-2-(2-cyanophenoxy)propanamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... | | 著者 | Ni, X, Godoy, A.S, Marples, P.G, Fairhead, M, Balcomb, B.H, Tomlinson, C.W.E, Koekemoer, L, Aschenbrenner, J.C, Lithgo, R.M, Thompson, W, Wild, C, Williams, E.P, Winokan, M, Chandran, A.V, Fearon, D, Walsh, M.A, von Delft, F. | | 登録日 | 2024-04-03 | | 公開日 | 2024-05-08 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.595 Å) | | 主引用文献 | PanDDA analysis group deposition of ZIKV NS2B-NS3 protease
To Be Published
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7G9L
 | | PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z111782404 | | 分子名称: | (2S)-2-[([1,1'-biphenyl]-4-yl)oxy]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ... | | 著者 | Godoy, A.S, Noske, G.D, Fairhead, M, Lithgo, R.M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Mesquita, N.C.M.R, Oliva, G, Fearon, D, Walsh, M.A, von Delft, F. | | 登録日 | 2023-07-03 | | 公開日 | 2023-07-26 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.541 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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