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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3ORX
 | | PDK1 mutant bound to allosteric disulfide fragment inhibitor 1F8 | | Descriptor: | 2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1, CHLORIDE ION | | Authors: | Sadowsky, J.D, Wells, J.A. | | Deposit date: | 2010-09-08 | | Release date: | 2011-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2044 Å) | | Cite: | Turning a protein kinase on or off from a single allosteric site via disulfide trapping.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3OTU
 | | PDK1 mutant bound to allosteric disulfide fragment activator JS30 | | Descriptor: | 3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE, 3-phosphoinositide-dependent protein kinase 1, 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol, ... | | Authors: | Sadowsky, J.D, Wells, J.A. | | Deposit date: | 2010-09-13 | | Release date: | 2011-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1013 Å) | | Cite: | Turning a protein kinase on or off from a single allosteric site via disulfide trapping.
Proc.Natl.Acad.Sci.USA, 108, 2011
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1PW6
 | | Low Micromolar Small Molecule Inhibitor of IL-2 | | Descriptor: | 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAMIDE, Interleukin-2, SULFATE ION | | Authors: | Thanos, C.D, Randal, M, Wells, J.A. | | Deposit date: | 2003-06-30 | | Release date: | 2004-01-13 | | Last modified: | 2018-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Potent small-molecule binding to a dynamic hot spot on IL-2.
J.Am.Chem.Soc., 125, 2003
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1PY2
 | | Structure of a 60 nM Small Molecule Bound to a Hot Spot on IL-2 | | Descriptor: | 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-PENTANOYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3-YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID, Interleukin-2, ZINC ION | | Authors: | Thanos, C.D, Randal, M, Wells, J.A. | | Deposit date: | 2003-07-07 | | Release date: | 2004-01-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Potent small-molecule binding to a dynamic hot spot on IL-2.
J.Am.Chem.Soc., 125, 2003
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2HBR
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2HBZ
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2HBY
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1QVN
 | | Structure of SP4160 Bound to IL-2 V69A | | Descriptor: | 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACETYLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYRAZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE, Interleukin-2, ZINC ION | | Authors: | Thanos, C.D, Delano, W.L, Wells, J.A. | | Deposit date: | 2003-08-28 | | Release date: | 2005-04-05 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Hot-spot mimicry of a cytokine receptor by a small molecule.
Proc.Natl.Acad.Sci.USA, 103, 2006
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2HBQ
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2H48
 | | Crystal structure of human caspase-1 (Cys362->Ala, Cys364->Ala, Cys397->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK) | | Descriptor: | Caspase 1, isoform gamma, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide | | Authors: | Scheer, J.M, Wells, J.A, Romanowski, M.J. | | Deposit date: | 2006-05-23 | | Release date: | 2006-06-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A common allosteric site and mechanism in caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
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2H54
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6DF1
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2H4Y
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6DF2
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2H51
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3ORZ
 | | PDK1 mutant bound to allosteric disulfide fragment activator 2A2 | | Descriptor: | 3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE, 3-phosphoinositide-dependent protein kinase 1, 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thiol | | Authors: | Sadowsky, J.D, Wells, J.A. | | Deposit date: | 2010-09-08 | | Release date: | 2011-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9995 Å) | | Cite: | Turning a protein kinase on or off from a single allosteric site via disulfide trapping.
Proc.Natl.Acad.Sci.USA, 108, 2011
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2H4W
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1AXI
 | | STRUCTURAL PLASTICITY AT THE HGH:HGHBP INTERFACE | | Descriptor: | GROWTH HORMONE, GROWTH HORMONE RECEPTOR, SULFATE ION | | Authors: | Atwell, S, Ultsch, M, De Vos, A.M, Wells, J.A. | | Deposit date: | 1997-10-15 | | Release date: | 1998-01-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural plasticity in a remodeled protein-protein interface.
Science, 278, 1997
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1DN2
 | | FC FRAGMENT OF HUMAN IGG1 IN COMPLEX WITH AN ENGINEERED 13 RESIDUE PEPTIDE DCAWHLGELVWCT-NH2 | | Descriptor: | ENGINEERED PEPTIDE, IMMUNOGLOBULIN LAMBDA HEAVY CHAIN, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | DeLano, W.L, Ultsch, M.H, de Vos, A.M, Wells, J.A. | | Deposit date: | 1999-12-15 | | Release date: | 2000-05-17 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Convergent solutions to binding at a protein-protein interface.
Science, 287, 2000
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4JR1
 | | Human procaspase-7 bound to Ac-DEVD-CMK | | Descriptor: | Ac-DEVD-CMK, CHLORIDE ION, Procaspase-7 | | Authors: | Thomsen, N.D, Wells, J.A. | | Deposit date: | 2013-03-20 | | Release date: | 2013-05-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.149 Å) | | Cite: | Structural snapshots reveal distinct mechanisms of procaspase-3 and -7 activation.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4JQZ
 | | Human procaspase-3, crystal form 2 | | Descriptor: | Procaspase-3 | | Authors: | Thomsen, N.D, Wells, J.A. | | Deposit date: | 2013-03-20 | | Release date: | 2013-05-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.889 Å) | | Cite: | Structural snapshots reveal distinct mechanisms of procaspase-3 and -7 activation.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4JFX
 | | Structure of phosphotyrosine (pTyr) scaffold bound to pTyr peptide | | Descriptor: | Fab heavy chain, Fab light chain, Phosphopeptide, ... | | Authors: | Koerber, J.T, Thomsen, N.D, Hannigan, B.T, Degrado, W.F, Wells, J.A. | | Deposit date: | 2013-02-28 | | Release date: | 2013-09-25 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Nature-inspired design of motif-specific antibody scaffolds.
Nat.Biotechnol., 31, 2013
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4JG0
 | | Structure of phosphoserine/threonine (pSTAb) scaffold bound to pSer peptide | | Descriptor: | Fab heavy chain, Fab light chain, PROPANOIC ACID, ... | | Authors: | Koerber, J.T, Thomsen, N.D, Hannigan, B.T, Degrado, W.F, Wells, J.A. | | Deposit date: | 2013-02-28 | | Release date: | 2013-08-28 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Nature-inspired design of motif-specific antibody scaffolds.
Nat.Biotechnol., 31, 2013
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4JR2
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