PDB: 82554 resultsInfo pagesStatus searchChemie searchBIRD

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7GSY	PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA001175b Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(pyridin-2-yl)oxy]benzonitrile, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Ginn, H.M, Keedy, D.A. Deposit date: 2024-01-03 Release date: 2024-01-24 Last modified: 2024-04-24 Method: X-RAY DIFFRACTION (1.97 Å) Cite: An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
7GT5	PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000529a Descriptor: 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 Authors: Mehlman, T, Ginn, H.M, Keedy, D.A. Deposit date: 2024-01-03 Release date: 2024-01-24 Last modified: 2024-04-24 Method: X-RAY DIFFRACTION (1.61 Å) Cite: An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
7GS7	PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000621a Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Ginn, H.M, Keedy, D.A. Deposit date: 2024-01-03 Release date: 2024-01-24 Last modified: 2024-04-24 Method: X-RAY DIFFRACTION (1.66 Å) Cite: An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
7GSA	PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000260a Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ethyl (3-chlorophenyl)carbamate Authors: Mehlman, T, Ginn, H.M, Keedy, D.A. Deposit date: 2024-01-03 Release date: 2024-01-24 Last modified: 2024-04-24 Method: X-RAY DIFFRACTION (1.72 Å) Cite: An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
7GT0	PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000275a Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-benzyl-N'-methyl-N-[(pyridin-3-yl)methyl]thiourea, Tyrosine-protein phosphatase non-receptor type 1 Authors: Mehlman, T, Ginn, H.M, Keedy, D.A. Deposit date: 2024-01-03 Release date: 2024-01-24 Last modified: 2024-04-24 Method: X-RAY DIFFRACTION (1.76 Å) Cite: An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
4QIE	Crystal Structure of PduA with edge mutation K26D Descriptor: GLYCEROL, Propanediol utilization protein PduA, SULFATE ION Authors: Pang, A.H, Sawaya, M.R, Yeates, T.O. Deposit date: 2014-05-30 Release date: 2015-06-10 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.3501 Å) Cite: Crystal Structure of PduA with edge mutation K26D To be Published
4P7V	Structural insights into higher-order assembly and function of the bacterial microcompartment protein PduA Descriptor: GLYCEROL, Polyhedral bodies Authors: Pang, A, Frank, S, Brown, I.R, Warren, M.J, Pickersgill, R.W. Deposit date: 2014-03-27 Release date: 2014-06-04 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (1.93 Å) Cite: Structural Insights into Higher Order Assembly and Function of the Bacterial Microcompartment Protein PduA. J.Biol.Chem., 289, 2014
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 Descriptor: 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha demethylase Authors: Wawrzak, Z, Hargrove, T.Y, Pollastri, M.P, Lepesheva, G.I. Deposit date: 2012-09-19 Release date: 2013-03-20 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Antitrypanosomal Lead Discovery: Identification of a Ligand-Efficient Inhibitor of Trypanosoma cruzi CYP51 and Parasite Growth. J.Med.Chem., 56, 2013
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) Descriptor: 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, ... Authors: Pandit, J, Evdomikov, A, Mansour, M, Simons, S. Deposit date: 2013-11-22 Release date: 2014-07-16 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014
5RKE	PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z906021418 Descriptor: 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide, PH-interacting protein Authors: 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. Deposit date: 2020-06-02 Release date: 2020-06-17 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.291 Å) Cite: PanDDA analysis group deposition of ground-state model To Be Published
8OGW	PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02 Descriptor: Cyclic di-AMP synthase CdaA, MAGNESIUM ION, ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide Authors: Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. Deposit date: 2023-03-20 Release date: 2024-03-27 Method: X-RAY DIFFRACTION (1.17 Å) Cite: PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02 To Be Published
5SDK	PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z416341642 Descriptor: (2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION Authors: 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. Deposit date: 2022-01-20 Release date: 2022-02-09 Method: X-RAY DIFFRACTION (1.977 Å) Cite: PanDDA analysis group deposition To Be Published
3X1J	Crystal Structure of Phosphopantetheine adenylyltransferase (PPAT/CoaD) with AcCoA from Pseudomonas aeruginosa Descriptor: ACETYL COENZYME *A, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... Authors: Chatterjee, R, Datta, S. Deposit date: 2014-11-19 Release date: 2015-11-25 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (2.334 Å) Cite: Transition of phosphopantetheine adenylyltransferase from catalytic to allosteric state is characterized by ternary complex formation in Pseudomonas aeruginosa Biochim.Biophys.Acta, 1864, 2016
3X1K	crystal structure of Phosphoapantetheine adenylyltransferase PPAT/CoaD with AMP-PNP from Pseudomonas aerugonosa Descriptor: DIMETHYL SULFOXIDE, FORMIC ACID, GLYCEROL, ... Authors: Chatterjee, R, Datta, S. Deposit date: 2014-11-20 Release date: 2015-11-25 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.547 Å) Cite: Transition of phosphopantetheine adenylyltransferase from catalytic to allosteric state is characterized by ternary complex formation in Pseudomonas aeruginosa Biochim.Biophys.Acta, 1864, 2016
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 Descriptor: (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 Authors: Choi, J.Y, Calvet, C.M, Vierira, D.F, Gunatilleke, S.S, Cameron, M.D, McKerrow, J.H, Podust, L.M, Roush, W.R. Deposit date: 2013-07-16 Release date: 2014-01-22 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (3.1 Å) Cite: R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi Acs Med.Chem.Lett., 5, 2014
5RKR	PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1432018343 Descriptor: (2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol, PH-interacting protein Authors: 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. Deposit date: 2020-06-02 Release date: 2020-06-17 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.37 Å) Cite: PanDDA analysis group deposition of ground-state model To Be Published
5RKM	PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z2017168803 Descriptor: (2S)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol, PH-interacting protein Authors: 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. Deposit date: 2020-06-02 Release date: 2020-06-17 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.28 Å) Cite: PanDDA analysis group deposition of ground-state model To Be Published
7H1J	PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z68299550 Descriptor: 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... Authors: 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. Deposit date: 2024-04-03 Release date: 2024-05-08 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.55 Å) Cite: PanDDA analysis group deposition of ZIKV NS2B-NS3 protease To Be Published
7FVN	PanDDA analysis group deposition -- PHIP in complex with Z371875396 Descriptor: N-(propan-2-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein Authors: Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. Deposit date: 2023-03-09 Release date: 2023-03-29 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.15 Å) Cite: PanDDA analysis group deposition To Be Published
7FV7	PanDDA analysis group deposition -- PHIP in complex with Z1929967066 Descriptor: (3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)piperazine-1-carboxamide, PH-interacting protein Authors: Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. Deposit date: 2023-03-09 Release date: 2023-03-29 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.25 Å) Cite: PanDDA analysis group deposition To Be Published
7GPC	PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z57328552 Descriptor: 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol, DIMETHYL SULFOXIDE, Protease 3C Authors: 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. Deposit date: 2023-08-24 Release date: 2023-11-29 Method: X-RAY DIFFRACTION (1.32 Å) Cite: PanDDA analysis group deposition To Be Published
7GPM	PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z979742720 Descriptor: 5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole, DIMETHYL SULFOXIDE, Protease 3C Authors: 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. Deposit date: 2023-08-24 Release date: 2023-11-29 Method: X-RAY DIFFRACTION (1.46 Å) Cite: PanDDA analysis group deposition To Be Published
7GPD	PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z57472297 Descriptor: 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea, Protease 3C Authors: 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. Deposit date: 2023-08-24 Release date: 2023-11-29 Method: X-RAY DIFFRACTION (1.4 Å) Cite: PanDDA analysis group deposition To Be Published
7H2K	PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z18769001 Descriptor: (2S)-2-(2-cyanophenoxy)propanamide, DIMETHYL SULFOXIDE, Serine protease NS3, ... Authors: 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. Deposit date: 2024-04-03 Release date: 2024-05-08 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.595 Å) Cite: PanDDA analysis group deposition of ZIKV NS2B-NS3 protease To Be Published
7G9L	PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z111782404 Descriptor: (2S)-2-[([1,1'-biphenyl]-4-yl)oxy]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ... Authors: 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. Deposit date: 2023-07-03 Release date: 2023-07-26 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.541 Å) Cite: PanDDA analysis group deposition To Be Published

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