5QGP
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-221 | Descriptor: | (3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH2
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000188 | Descriptor: | 2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QDJ
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000211a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(4-methyl-1,3-thiazol-2-yl)propanamide, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.761 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QGQ
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-65 | Descriptor: | 3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH3
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000191 | Descriptor: | 2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QHG
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NU000442a | Descriptor: | 2-{3-[(2R)-1-acryloylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5PB9
| PanDDA analysis group deposition -- Crystal Structure of BAZ2B in complex with N09521a | Descriptor: | 1,2-ETHANEDIOL, 1-(3-hydroxyphenyl)ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-03 | Release date: | 2017-03-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.782 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
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5QGM
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-160 | Descriptor: | 1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH0
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000180 | Descriptor: | 2-(3-hydroxyphenyl)-N-(pyridin-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QF0
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000216b | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-phenylthiophene-2-carboxylic acid, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2019-02-06 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QGL
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000275a | Descriptor: | 3,4,5-trimethoxybenzoic acid, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGX
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000155 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-(4-methoxyphenyl)acetamide, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5O33
| A structure of the GEF Kalirin DH1 domain in complex with the small GTPase Rac1 | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-DIPHOSPHATE, Kalirin, ... | Authors: | Gray, J, Krojer, T, Talon, R, Fairhead, M, Bountra, C, Arrowsmith, C.H, Edwards, A, Brennan, P, von Delft, F. | Deposit date: | 2017-05-23 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | A structure of the GEF Kalirin DH1 domain in complex with the small GTPase Rac1 To Be Published
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5QH4
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000220a | Descriptor: | 2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QE3
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000449a | Descriptor: | 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.742 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QFN
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000324a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2019-02-06 | Method: | X-RAY DIFFRACTION (1.675 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QGJ
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000706a | Descriptor: | 2-ethyl-N-(2-hydroxyphenyl)butanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGW
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000154 | Descriptor: | 2-(4-methoxyphenyl)-N-(pyridin-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QHC
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-337 | Descriptor: | 1-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2H-pyrrol-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QEM
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000217b | Descriptor: | 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.754 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QGI
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000710a | Descriptor: | 2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGT
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000609a | Descriptor: | 1-(2-ethoxyphenyl)piperazine, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QDE
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000740a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}-(4-fluorophenyl)-4-methyl-piperazine-1-carboxamide | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.764 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QFF
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000515a | Descriptor: | 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | Deposit date: | 2018-08-30 | Release date: | 2018-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.703 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QGV
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with UNUYB062989 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-(3-methoxyphenyl)acetamide, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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