1SHL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1shl by Molmil](/molmil-images/mine/1shl) | CASPASE-7 IN COMPLEX WITH FICA ALLOSTERIC INHIBITOR | Descriptor: | 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO-ETHYL)-AMIDE, Caspase-7 | Authors: | Hardy, J.A, Lam, J, Nguyen, J.T, O'Brien, T, Wells, J.A. | Deposit date: | 2004-02-25 | Release date: | 2004-08-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of an allosteric site in the caspases Proc.Natl.Acad.Sci.USA, 101, 2004
|
|
1PW6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pw6 by Molmil](/molmil-images/mine/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
|
|
1PY2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1py2 by Molmil](/molmil-images/mine/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
|
|
1QVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1qvn by Molmil](/molmil-images/mine/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
|
|
6DF1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6df1 by Molmil](/molmil-images/mine/6df1) | |
6DF2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6df2 by Molmil](/molmil-images/mine/6df2) | |
2HBR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hbr by Molmil](/molmil-images/mine/2hbr) | |
2HBZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hbz by Molmil](/molmil-images/mine/2hbz) | |
2HBY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hby by Molmil](/molmil-images/mine/2hby) | |
2HBQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hbq by Molmil](/molmil-images/mine/2hbq) | |
2H48
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2h48 by Molmil](/molmil-images/mine/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
|
|
2H54
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2h54 by Molmil](/molmil-images/mine/2h54) | |
2H4Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2h4y by Molmil](/molmil-images/mine/2h4y) | |
2H51
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2h51 by Molmil](/molmil-images/mine/2h51) | |
2H4W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2h4w by Molmil](/molmil-images/mine/2h4w) | |
3ORX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3orx by Molmil](/molmil-images/mine/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
|
|
3OTU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3otu by Molmil](/molmil-images/mine/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
|
|
3ORZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3orz by Molmil](/molmil-images/mine/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
|
|
1AXI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1axi by Molmil](/molmil-images/mine/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
|
|
1DN2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1dn2 by Molmil](/molmil-images/mine/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
|
|
4JR1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jr1 by Molmil](/molmil-images/mine/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
|
|
4JQZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jqz by Molmil](/molmil-images/mine/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
|
|
4JFX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jfx by Molmil](/molmil-images/mine/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
|
|
4JG0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jg0 by Molmil](/molmil-images/mine/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
|
|
4JR2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jr2 by Molmil](/molmil-images/mine/4jr2) | |