5QDP
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000207a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea, 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 (1.744 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QE4
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000514a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-methylpyrimidin-2-amine, 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 (1.852 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QEL
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000675b | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile, 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 (1.654 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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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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5QFH
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000525a | Descriptor: | (5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-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 (1.591 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QFZ
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000711a | Descriptor: | (4-chloranyl-2-methyl-pyrazol-3-yl)-piperidin-1-yl-methanone, 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: | 2019-02-06 | Method: | X-RAY DIFFRACTION (1.723 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QGF
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000539a | Descriptor: | 1-[(3S,3aS,8bS)-7-chloro-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 (1.513 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5DR2
| Aurora A Kinase in Complex with AA30 and ATP in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)quinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-15 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5Q8F
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 224) | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2017-05-25 | Release date: | 2018-08-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q8S
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 238) | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2017-05-25 | Release date: | 2018-08-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q9A
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 256) | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2017-05-25 | Release date: | 2018-08-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q9P
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 271) | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2017-05-25 | Release date: | 2018-08-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QDT
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000475a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)furan-2-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: | 2019-02-06 | Method: | X-RAY DIFFRACTION (1.821 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QEB
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000639a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloro-N~1~-(pyridin-4-yl)benzene-1,2-diamine, 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 (1.733 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QER
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000847b | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[(4-methylphenyl)sulfanyl]pyridine-3-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: | 2024-10-23 | Method: | X-RAY DIFFRACTION (1.733 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QF3
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000194a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(4-methoxyphenyl)-6,7-dihydrothieno[3,2-c]pyridine, 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 (1.563 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QFM
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000269a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2R)-2-hydroxypropyl]thiourea, 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 (1.83 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QG6
| PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA001176b | Descriptor: | 1-(2-phenoxyphenyl)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 (1.734 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5QRH
| PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z32327641 | Descriptor: | CADMIUM ION, T-box transcription factor T, [4-(cyclopropanecarbonyl)piperazin-1-yl](furan-2-yl)methanone | Authors: | Newman, J.A, Gavard, A.E, Fernandez-Cid, A, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2019-05-25 | Release date: | 2019-07-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q6H
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 154) | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2017-05-25 | Release date: | 2018-08-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q6V
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 168) | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2017-05-25 | Release date: | 2018-08-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q7C
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 185) | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2017-05-25 | Release date: | 2018-08-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q7Z
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 208) | Descriptor: | DCLRE1A, MALONATE ION, NICKEL (II) ION | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2017-05-25 | Release date: | 2018-08-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5DT4
| Aurora A Kinase in Complex with AA35 and ATP in Space Group P6122 | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | Deposit date: | 2015-09-17 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Sci Rep, 6, 2016
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5QS6
| PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z44592329 | Descriptor: | N-phenyl-N'-pyridin-3-ylurea, T-box transcription factor T | Authors: | Newman, J.A, Gavard, A.E, Sherestha, L, Fernandez-Cid, A, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2019-06-19 | Release date: | 2019-08-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | PanDDA analysis group deposition To Be Published
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