5QFJ
 
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000814b | | Descriptor: | 2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide, 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 (1.954 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QET
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000017a | | Descriptor: | 1-(4-amino-2-hydroxyphenyl)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: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.724 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QF8
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000114a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one, 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: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.987 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QFT
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000683b | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(1H-pyrazol-1-yl)methyl]benzonitrile, 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 (1.96 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QFY
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000396a | | Descriptor: | 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.769 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QGE
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000619a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol, 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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5QH6
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000259a | | Descriptor: | 2-(3-hydroxyphenyl)-N-(pyridin-2-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 (2 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QG4
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000666a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate | | 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: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.788 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QGK
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000679a | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | | 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 (1.81 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QGU
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000747a | | Descriptor: | (4-tert-butylpiperidin-1-yl)(phenyl)methanone, 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 (1.71 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHZ
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000385a | | Descriptor: | 2-cyano-~{N}-cyclohexyl-ethanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QJ4
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1827602749 | | Descriptor: | (2S,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name), 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-11-12 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QH7
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000194a | | Descriptor: | 2-(3-methylphenyl)-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 (1.74 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHY
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000462a | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... | | Authors: | Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. | | Deposit date: | 2018-05-21 | | Release date: | 2019-04-10 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QJI
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1899842917 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QJX
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z2856434778 | | Descriptor: | 1,2-ETHANEDIOL, 2-(trifluoromethoxy)benzoic acid, ADP-sugar pyrophosphatase, ... | | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | | Deposit date: | 2018-10-31 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QDY
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000599c | | Descriptor: | 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine, 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 (1.835 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QEF
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000134a | | Descriptor: | 1-{4-[(2-methoxyethyl)amino]piperidin-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 (1.605 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QEU
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000149a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[(4-chlorophenyl)methyl]methanesulfonamide, 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 (1.735 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QFD
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000505a | | Descriptor: | (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione, 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 (1.693 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QFU
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000487a | | Descriptor: | (1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol, 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 (1.613 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QG7
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a | | Descriptor: | (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol, 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 (1.811 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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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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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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