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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2H51
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2H4Y
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3R7S
 | | Crystal Structure of Apo Caspase2 | | Descriptor: | Caspase-2 subunit p12, Caspase-2 subunit p18 | | Authors: | Tang, Y, Wells, J, Arkin, M. | | Deposit date: | 2011-03-22 | | Release date: | 2011-07-27 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.252 Å) | | Cite: | Structural and enzymatic insights into caspase-2 protein substrate recognition and catalysis.
J.Biol.Chem., 286, 2011
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2H54
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2H4W
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2FQQ
 | | Crystal structure of human caspase-1 (Cys285->Ala, Cys362->Ala, Cys364->Ala, Cys397->Ala) in complex with 1-methyl-3-trifluoromethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide | | Descriptor: | 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE, Caspase-1 | | Authors: | Scheer, J.M, Wells, J.A, Romanowski, M.J. | | Deposit date: | 2006-01-18 | | Release date: | 2006-05-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | A common allosteric site and mechanism in caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
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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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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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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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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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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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2HBR
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2HBZ
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2HBY
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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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4M1Y
 | | Crystal Structure of small molecule vinylsulfonamide 15 covalently bound to K-Ras G12C | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-04 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.491 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4LPK
 | | Crystal Structure of K-Ras WT, GDP-bound | | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-16 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4LUC
 | | Crystal Structure of small molecule disulfide 6 bound to K-Ras G12C | | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-25 | | Release date: | 2013-11-27 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4LYH
 | | Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-31 | | Release date: | 2013-11-27 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.371 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4M22
 | | Crystal Structure of small molecule acrylamide 16 covalently bound to K-Ras G12C | | Descriptor: | 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one, GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, ... | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-05 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4M1T
 | | Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-04 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4LRW
 | | Crystal Structure of K-Ras G12C (cysteine-light), GDP-bound | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-07-21 | | Release date: | 2013-11-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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4M1S
 | | Crystal Structure of small molecule vinylsulfonamide 13 covalently bound to K-Ras G12C | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide | | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | | Deposit date: | 2013-08-04 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.552 Å) | | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
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