4TXJ
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![BU of 4txj by Molmil](/molmil-images/mine/4txj) | Crystal structure of uridine phosphorylase from Schistosoma mansoni in complex with thymidine | Descriptor: | SULFATE ION, THYMIDINE, Uridine phosphorylase | Authors: | Torini, J, Marinho, A, Romanello, L, Cassago, A, DeMarco, R, Brandao-Neto, J, Pereira, H.M. | Deposit date: | 2014-07-03 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.662 Å) | Cite: | Analysis of two Schistosoma mansoni uridine phosphorylases isoforms suggests the emergence of a protein with a non-canonical function. Biochimie, 125, 2016
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6UQQ
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![BU of 6uqq by Molmil](/molmil-images/mine/6uqq) | Crystal Structure of GTPase Domain of Human Septin 7 / Septin 3 T282Y Heterocomplex | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Neuronal-specific septin-3, Septin-7 | Authors: | Bragnara, G, Pereira, H.M, Brandao-Neto, J, Araujo, A.P.U, Garratt, R.C. | Deposit date: | 2019-10-21 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Molecular Recognition at Septin Interfaces: The Switches Hold the Key. J.Mol.Biol., 432, 2020
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4TXM
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![BU of 4txm by Molmil](/molmil-images/mine/4txm) | Crystal structure of uridine phosphorylase from Schistosoma mansoni in complex with thymine | Descriptor: | SULFATE ION, THYMINE, Uridine phosphorylase | Authors: | Marinho, A, Torini, J, Romanello, L, Cassago, A, DeMarco, R, Brandao-Neto, J, Pereira, H.M. | Deposit date: | 2014-07-03 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Analysis of two Schistosoma mansoni uridine phosphorylases isoforms suggests the emergence of a protein with a non-canonical function. Biochimie, 125, 2016
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6UPQ
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![BU of 6upq by Molmil](/molmil-images/mine/6upq) | Crystal Structure of GTPase Domain of Human Septin 2 / Septin 11 Heterocomplex | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Leonardo, D.A, Pereira, H.M, Brandao-Neto, J, Araujo, A.P.U, Garratt, R.C. | Deposit date: | 2019-10-18 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Molecular Recognition at Septin Interfaces: The Switches Hold the Key. J.Mol.Biol., 432, 2020
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6UPA
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![BU of 6upa by Molmil](/molmil-images/mine/6upa) | Crystal Structure of GTPase Domain of Human Septin 2/Septin 6 Heterocomplex | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Rosa, H.V.D, Brandao-Neto, J, Martins, C, Araujo, A.P.U, Pereira, H.M, Garratt, R.C. | Deposit date: | 2019-10-17 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Molecular Recognition at Septin Interfaces: The Switches Hold the Key. J.Mol.Biol., 432, 2020
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6UPR
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![BU of 6upr by Molmil](/molmil-images/mine/6upr) | Crystal Structure of GTPase Domain of Human Septin 2 / Septin 8 Heterocomplex | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Leonardo, D.A, Pereira, H.M, Brandao-Neto, J, Araujo, A.P.U, Garratt, R.C. | Deposit date: | 2019-10-18 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Molecular Recognition at Septin Interfaces: The Switches Hold the Key. J.Mol.Biol., 432, 2020
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6Q91
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![BU of 6q91 by Molmil](/molmil-images/mine/6q91) | Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2018-12-17 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide To Be Published
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6Q3W
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![BU of 6q3w by Molmil](/molmil-images/mine/6q3w) | Structure of human galactokinase 1 bound with Ethyl 1-(2-pyrazinyl)-4-piperidinecarboxylate | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2018-12-04 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.962 Å) | Cite: | Structure of human galactokinase 1 bound with Ethyl 1-(2-pyrazinyl)-4-piperidinecarboxylate To Be Published
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6QJE
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![BU of 6qje by Molmil](/molmil-images/mine/6qje) | Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2019-01-24 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole To Be Published
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4TX7
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![BU of 4tx7 by Molmil](/molmil-images/mine/4tx7) | |
6Q90
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![BU of 6q90 by Molmil](/molmil-images/mine/6q90) | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2018-12-16 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea To Be Published
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5KCH
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![BU of 5kch by Molmil](/molmil-images/mine/5kch) | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy into weak electron density | Descriptor: | 4-methoxy-N-[(pyridin-2-yl)methyl]aniline, DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, ... | Authors: | Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-06 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy To Be Published
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5KCO
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![BU of 5kco by Molmil](/molmil-images/mine/5kco) | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy | Descriptor: | DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase SETDB1, SULFATE ION, ... | Authors: | Tempel, W, Harding, R.J, Mader, P, Dobrovetsky, E, Walker, J.R, Brown, P.J, Schapira, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-06 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy To Be Published
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5K27
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![BU of 5k27 by Molmil](/molmil-images/mine/5k27) | Crystal structure of ancestral protein ancMT of ADP-dependent sugar kinases family. | Descriptor: | ADENOSINE MONOPHOSPHATE, IODIDE ION, ancMT | Authors: | Castro-Fernandez, V, Herrera-Morande, A, Zamora, R, Merino, F, Pereira, H.M, Brandao-Neto, J, Garratt, R, Guixe, V. | Deposit date: | 2016-05-18 | Release date: | 2017-05-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Reconstructed ancestral enzymes reveal that negative selection drove the evolution of substrate specificity in ADP-dependent kinases. J. Biol. Chem., 292, 2017
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5IRR
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![BU of 5irr by Molmil](/molmil-images/mine/5irr) | Crystal structure of Septin GTPase domain from Chlamydomonas reinhardtii | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, MAGNESIUM ION, Septin-like protein | Authors: | Pinto, A.P.A, Pereira, H.M, Navarro, M.V.A.S, Brandao-Neto, J, Garratt, R.C, Araujo, A.P.U. | Deposit date: | 2016-03-14 | Release date: | 2017-04-26 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Filaments and fingers: Novel structural aspects of the single septin from Chlamydomonas reinhardtii. J. Biol. Chem., 292, 2017
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3VAS
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![BU of 3vas by Molmil](/molmil-images/mine/3vas) | Adenosine kinase from Schistosoma mansoni in complex with adenosine in occluded loop conformation | Descriptor: | ADENOSINE, CHLORIDE ION, Putative adenosine kinase | Authors: | Romanello, L, Bachega, F.R, Garatt, R.C, DeMarco, R, Brandao-neto, J, Pereira, H.M. | Deposit date: | 2011-12-29 | Release date: | 2012-11-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Adenosine kinase from Schistosoma mansoni: structural basis for the differential incorporation of nucleoside analogues. Acta Crystallogr.,Sect.D, 69, 2013
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6MQ9
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![BU of 6mq9 by Molmil](/molmil-images/mine/6mq9) | Crystal Structure of GTPase Domain of Human Septin 12 in complex with GMPPNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Septin-12 | Authors: | Castro, D.K.S.V, Pereira, H.M, Brandao-Neto, J, Ulian, A.P.U, Garratt, R.C. | Deposit date: | 2018-10-09 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | A complete compendium of crystal structures for the human SEPT3 subgroup reveals functional plasticity at a specific septin interface. Iucrj, 7, 2020
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6N0B
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![BU of 6n0b by Molmil](/molmil-images/mine/6n0b) | Structure of GTPase Domain of Human Septin 7 at High Resolution | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Septin-7 | Authors: | Brognara, G, Pereira, H.M, Brandao-Neto, J, Araujo, A.P.U, Garratt, R.C. | Deposit date: | 2018-11-07 | Release date: | 2019-05-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.739 Å) | Cite: | Revisiting SEPT7 and the slippage of beta-strands in the septin family. J.Struct.Biol., 207, 2019
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6MQK
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![BU of 6mqk by Molmil](/molmil-images/mine/6mqk) | Crystal Structure of GTPase Domain of Human Septin 12 in complex with GDP | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Septin-12 | Authors: | Castro, D.K.S.V, Pereira, H.M, Brandao-Neto, J, Ulian, A.P.U, Garratt, R.C. | Deposit date: | 2018-10-10 | Release date: | 2019-11-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | A complete compendium of crystal structures for the human SEPT3 subgroup reveals functional plasticity at a specific septin interface. Iucrj, 7, 2020
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6B90
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![BU of 6b90 by Molmil](/molmil-images/mine/6b90) | Multiconformer model of apo WT PTP1B with glycerol at 100 K (ALTERNATIVE REFINEMENT OF PDB 1SUG showing conformational heterogeneity) | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, 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: | 2017-10-09 | Release date: | 2018-06-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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5KH9
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![BU of 5kh9 by Molmil](/molmil-images/mine/5kh9) | Crystal structure of a low occupancy fragment candidate (5-[(4-Isopropylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, FORMIC ACID, Histone deacetylase 6, ... | Authors: | Harding, R.J, Tempel, W, Ravichandran, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-14 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin. J. Med. Chem., 60, 2017
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6B8Z
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![BU of 6b8z by Molmil](/molmil-images/mine/6b8z) | Multiconformer model of WT PTP1B with BB3 at 273 K | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, 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: | 2017-10-09 | Release date: | 2018-06-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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6BAI
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![BU of 6bai by Molmil](/molmil-images/mine/6bai) | Multiconformer model of apo K197C PTP1B at 100 K | Descriptor: | 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: | 2017-10-12 | Release date: | 2018-06-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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6B8E
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![BU of 6b8e by Molmil](/molmil-images/mine/6b8e) | Multiconformer model of apo WT PTP1B with glycerol at 180 K | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, 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: | 2017-10-06 | Release date: | 2018-06-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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6B95
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![BU of 6b95 by Molmil](/molmil-images/mine/6b95) | Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide, 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: | 2017-10-10 | Release date: | 2018-06-20 | Last modified: | 2022-03-23 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering. Elife, 7, 2018
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