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PDB: 187 件
4M1T
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Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C
分子名称: GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide
著者Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M.
登録日2013-08-04
公開日2013-11-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.703 Å)
主引用文献K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
4M1S
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Crystal Structure of small molecule vinylsulfonamide 13 covalently bound to K-Ras G12C
分子名称: GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide
著者Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M.
登録日2013-08-04
公開日2013-11-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.552 Å)
主引用文献K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
4LRW
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Crystal Structure of K-Ras G12C (cysteine-light), GDP-bound
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
著者Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M.
登録日2013-07-21
公開日2013-11-27
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.151 Å)
主引用文献K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
4LV6
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Crystal Structure of small molecule disulfide 4 covalently bound to K-Ras G12C
分子名称: 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide, CALCIUM ION, GTPase KRas, ...
著者Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M.
登録日2013-07-26
公開日2013-11-27
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
4M1O
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BU of 4m1o by Molmil
Crystal Structure of small molecule vinylsulfonamide 7 covalently bound to K-Ras G12C
分子名称: GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide
著者Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M.
登録日2013-08-03
公開日2013-11-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.571 Å)
主引用文献K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions.
Nature, 503, 2013
2HBZ
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BU of 2hbz by Molmil
Crystal structure of human caspase-1 (Arg286->Ala, Glu390->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, PHQ-VAD-fluoromethylketone inhibitor
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-06-14
公開日2006-06-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Common Allosteric Site and Mechanism in Caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
2HBY
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Crystal structure of human caspase-1 (Glu390->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-06-14
公開日2006-06-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A Common Allosteric Site and Mechanism in Caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
2HBQ
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Crystal structure of wildtype human caspase-1 in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-06-14
公開日2006-06-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A Common Allosteric Site and Mechanism in Caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
2H48
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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)
分子名称: Caspase 1, isoform gamma, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-05-23
公開日2006-06-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A common allosteric site and mechanism in caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
2H54
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BU of 2h54 by Molmil
Crystal structure of human caspase-1 (Thr388->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-05-25
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献An allosteric circuit in caspase-1.
J.Mol.Biol., 381, 2008
2H51
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BU of 2h51 by Molmil
Crystal structure of human caspase-1 (Glu390->Asp and Arg286->Lys) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-05-25
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献An allosteric circuit in caspase-1.
J.Mol.Biol., 381, 2008
2H4Y
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BU of 2h4y by Molmil
Crystal structure of human caspase-1 (Arg286->Lys) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-05-25
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献An allosteric circuit in caspase-1.
J.Mol.Biol., 381, 2008
2H4W
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BU of 2h4w by Molmil
Crystal structure of human caspase-1 (Glu390->Asp) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-05-25
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献An allosteric circuit in caspase-1.
J.Mol.Biol., 381, 2008
2HBR
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BU of 2hbr by Molmil
Crystal structure of human caspase-1 (Arg286->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
分子名称: Caspase-1, N-[(benzyloxy)carbonyl]-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide
著者Scheer, J.M, Wells, J.A, Romanowski, M.J.
登録日2006-06-14
公開日2006-06-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献A Common Allosteric Site and Mechanism in Caspases
Proc.Natl.Acad.Sci.USA, 103, 2006
1M47
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BU of 1m47 by Molmil
Crystal Structure of Human Interleukin-2
分子名称: SULFATE ION, interleukin-2
著者Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, Wells, J.A, McDowell, R.S, Wells, J.A, Braisted, A.C.
登録日2002-07-02
公開日2002-07-31
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Binding of small molecules to an adaptive protein-protein interface.
Proc.Natl.Acad.Sci.USA, 100, 2003
1QVN
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BU of 1qvn by Molmil
Structure of SP4160 Bound to IL-2 V69A
分子名称: 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
著者Thanos, C.D, Delano, W.L, Wells, J.A.
登録日2003-08-28
公開日2005-04-05
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Hot-spot mimicry of a cytokine receptor by a small molecule.
Proc.Natl.Acad.Sci.USA, 103, 2006
1PW6
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Low Micromolar Small Molecule Inhibitor of IL-2
分子名称: 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
著者Thanos, C.D, Randal, M, Wells, J.A.
登録日2003-06-30
公開日2004-01-13
最終更新日2018-02-14
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Potent small-molecule binding to a dynamic hot spot on IL-2.
J.Am.Chem.Soc., 125, 2003
1PY2
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Structure of a 60 nM Small Molecule Bound to a Hot Spot on IL-2
分子名称: 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
著者Thanos, C.D, Randal, M, Wells, J.A.
登録日2003-07-07
公開日2004-01-13
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Potent small-molecule binding to a dynamic hot spot on IL-2.
J.Am.Chem.Soc., 125, 2003
1M4B
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BU of 1m4b by Molmil
Crystal Structure of Human Interleukin-2 K43C Covalently Modified at C43 with 2-[2-(2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-N-(3-mercapto-propyl)-propionamide
分子名称: 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE, interleukin-2
著者Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, McDowell, R.S, Wells, J.A, Braisted, A.C.
登録日2002-07-02
公開日2002-07-31
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M48
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Crystal Structure of Human IL-2 Complexed with (R)-N-[2-[1-(Aminoiminomethyl)-3-piperidinyl]-1-oxoethyl]-4-(phenylethynyl)-L-phenylalanine methyl ester
分子名称: 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER, interleukin-2
著者Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, McDowell, R.S, Wells, J.A, Braisted, A.C.
登録日2002-07-02
公開日2002-07-31
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M4C
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Crystal Structure of Human Interleukin-2
分子名称: interleukin-2
著者Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, McDowell, R.S, Wells, J.A, Braisted, A.C.
登録日2002-07-02
公開日2002-07-31
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M4A
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BU of 1m4a by Molmil
Crystal Structure of Human Interleukin-2 Y31C Covalently Modified at C31 with (1H-Indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid
分子名称: (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID, GLYCEROL, interleukin-2
著者Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, McDowell, R.S, Wells, J.A, Braisted, A.C.
登録日2002-07-02
公開日2002-07-31
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M49
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Crystal Structure of Human Interleukin-2 Complexed with SP-1985
分子名称: 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC ACID METHYL ESTER, interleukin-2
著者Arkin, M.A, Randal, M, DeLano, W.L, Hyde, J, Luong, T.N, Oslob, J.D, Raphael, D.R, Taylor, L, Wang, J, McDowell, R.S, Wells, J.A, Braisted, A.C.
登録日2002-07-02
公開日2002-07-31
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
5QGC
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PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000650a
分子名称: (6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1
著者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.
登録日2018-08-30
公開日2018-10-10
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.586 Å)
主引用文献An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
5QDI
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PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000157a
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(2-phenylethyl)methanesulfonamide, Tyrosine-protein phosphatase non-receptor type 1
著者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.
登録日2018-08-30
公開日2018-10-10
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.623 Å)
主引用文献An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018

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