5QFQ
 
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000491a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide, 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 (1.621 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QDZ
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000435a | | Descriptor: | (azepan-1-yl)(2H-1,3-benzodioxol-5-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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.141 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QG5
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000811b | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-hydroxybenzonitrile, 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 (2.07 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QEA
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000733a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[(4-phenyloxan-4-yl)methyl]acetamide, 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 (1.743 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QES
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000141a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}-(4-chlorophenyl)methanesulfonamide | | 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 (1.745 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QF2
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000187a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol, 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 (1.772 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QFL
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000206a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione, 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 (1.824 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QG0
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000280c | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, [2-(morpholin-4-yl)phenyl]methanol | | 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 (1.753 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5B1G
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4YM8
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5IQ6
 | | Crystal structure of Dengue virus serotype 3 RNA dependent RNA polymerase bound to HeE1-2Tyr, a new pyridobenzothizole inhibitor | | Descriptor: | N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-L-tyrosine, RNA dependent RNA polymerase, ZINC ION | | Authors: | Tarantino, D, Mastrangelo, E, Milani, M. | | Deposit date: | 2016-03-10 | | Release date: | 2016-10-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Targeting flavivirus RNA dependent RNA polymerase through a pyridobenzothiazole inhibitor.
Antiviral Res., 134, 2016
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4EHP
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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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3OZ1
 | | cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac066 | | Descriptor: | (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Cossu, F, Malvezzi, F, Mastrangelo, E, Canevari, G, Bolognesi, M, Milani, M. | | Deposit date: | 2010-09-24 | | Release date: | 2010-11-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Recognition of Smac-mimetic compounds by the BIR3 domain of cIAP1
Protein Sci., 2010
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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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3UR0
 | | Crystal structures of murine norovirus RNA-dependent RNA polymerase in complex with Suramin | | Descriptor: | 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID, RNA-dependent RNA polymerase, SULFATE ION | | Authors: | Milani, M, Mastrangelo, E, Bolognesi, M. | | Deposit date: | 2011-11-21 | | Release date: | 2012-05-02 | | Last modified: | 2012-05-23 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Inhibition of Norovirus RNA-Dependent RNA Polymerases.
J.Mol.Biol., 419, 2012
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3UPF
 | | Crystal structure of murine norovirus RNA-dependent RNA polymerase bound to NF023 | | Descriptor: | 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid, RNA-dependent RNA polymerase, SULFATE ION | | Authors: | Milani, M, Mastrangelo, E, Bolognesi, M. | | Deposit date: | 2011-11-18 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Inhibition of Norovirus RNA-Dependent RNA Polymerases.
J.Mol.Biol., 419, 2012
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4EB9
 | | cIAP1-BIR3 in complex with a divalent Smac mimetic | | Descriptor: | (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide], Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Cossu, F, Mastrangelo, E, Bolognesi, M, Milani, M. | | Deposit date: | 2012-03-23 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural insight into inhibitor of apoptosis proteins recognition by a potent divalent smac-mimetic.
Plos One, 7, 2012
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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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5B1F
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2Q1J
 | | The discovery of glycine and related amino acid-based factor xa inhibitors | | Descriptor: | 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide, Activated factor Xa heavy chain (EC 3.4.21.6), CALCIUM ION, ... | | Authors: | Kohrt, J.T, Filipski, K.J, Cody, W.L, Bigge, C.F, Zhang, E, Finzel, B.C. | | Deposit date: | 2007-05-24 | | Release date: | 2007-08-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors
BIOORG.MED.CHEM., 14, 2006
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3DY7
 | | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | | Descriptor: | (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Ohren, J.F, Pavlovsky, A, Zhang, E. | | Deposit date: | 2008-07-25 | | Release date: | 2009-06-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg.Med.Chem.Lett., 19, 2009
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2KLO
 | | Structure of the Cdt1 C-terminal domain | | Descriptor: | DNA replication factor Cdt1 | | Authors: | Khayrutdinov, B.I, Bae, W.J, Yun, Y.M, Tsuyama, T, Kim, J.J, Hwang, E, Ryu, K.-S, Cheong, H.-K, Cheong, C, Karplus, P.A, Guntert, P, Tada, S, Jeon, Y.H, Cho, Y. | | Deposit date: | 2009-07-06 | | Release date: | 2009-10-13 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure of the Cdt1 C-terminal domain: Conservation of the winged helix fold in replication licensing factors
Protein Sci., 18, 2009
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2KSD
 | | Backbone structure of the membrane domain of E. coli histidine kinase receptor ArcB, Center for Structures of Membrane Proteins (CSMP) target 4310C | | Descriptor: | Aerobic respiration control sensor protein arcB | | Authors: | Maslennikov, I, Klammt, C, Hwang, E, Kefala, G, Kwiatkowski, W, Jeon, Y, Choe, S, Center for Structures of Membrane Proteins (CSMP) | | Deposit date: | 2010-01-02 | | Release date: | 2010-03-02 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Membrane domain structures of three classes of histidine kinase receptors by cell-free expression and rapid NMR analysis.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3WUM
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