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2ZNC
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MURINE CARBONIC ANHYDRASE IV
Descriptor:CARBONIC ANHYDRASE IV, ZINC ION
Authors:Stams, T., Chen, Y., Christianson, D.W.
Deposit date:1998-02-10
Release date:1999-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of murine carbonic anhydrase IV and human carbonic anhydrase II complexed with brinzolamide: molecular basis of isozyme-drug discrimination.
Protein Sci., 7, 1998
3ZNC
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MURINE CARBONIC ANHYDRASE IV COMPLEXED WITH BRINZOLAMIDE
Descriptor:CARBONIC ANHYDRASE IV, ZINC ION, (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
Authors:Stams, T., Chen, Y., Christianson, D.W.
Deposit date:1998-02-10
Release date:1999-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of murine carbonic anhydrase IV and human carbonic anhydrase II complexed with brinzolamide: molecular basis of isozyme-drug discrimination.
Protein Sci., 7, 1998
1ZNC
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HUMAN CARBONIC ANHYDRASE IV
Descriptor:CARBONIC ANHYDRASE IV, SULFATE ION, ZINC ION
Authors:Stams, T., Christianson, D.W.
Deposit date:1996-09-17
Release date:1997-09-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the secretory form of membrane-associated human carbonic anhydrase IV at 2.8-A resolution.
Proc.Natl.Acad.Sci.USA, 93, 1996
1A6F
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RNASE P PROTEIN FROM BACILLUS SUBTILIS
Descriptor:RIBONUCLEASE P PROTEIN, ZINC ION, SULFATE ION
Authors:Stams, T., Christianson, D.W.
Deposit date:1998-02-24
Release date:1999-03-23
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Ribonuclease P protein structure: evolutionary origins in the translational apparatus.
Science, 280, 1998
1MNC
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STRUCTURE OF HUMAN NEUTROPHIL COLLAGENASE REVEALS LARGE S1' SPECIFICITY POCKET
Descriptor:NEUTROPHIL COLLAGENASE, ZINC ION, CALCIUM ION, ...
Authors:Stams, T., Spurlino, J.C., Smith, D.L., Rubin, B.
Deposit date:1994-01-12
Release date:1995-02-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of human neutrophil collagenase reveals large S1' specificity pocket.
Nat.Struct.Biol., 1, 1994
3SFF
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CRYSTAL STRUCTURE OF HUMAN HDAC8 INHIBITOR COMPLEX, AN AMINO ACID DERIVED INHIBITOR
Descriptor:Histone deacetylase 8, (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one, POTASSIUM ION, ...
Authors:Stams, T., Vash, B.
Deposit date:2011-06-13
Release date:2011-07-20
Last modified:2011-08-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Human HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors.
Bioorg.Med.Chem., 19, 2011
3SFH
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CRYSTAL STRUCTURE OF HUMAN HDAC8 INHIBITOR COMPLEX, AN AMINO ACID DERIVED INHIBITOR
Descriptor:Histone deacetylase 8, POTASSIUM ION, ZINC ION, ...
Authors:Stams, T., Vash, B.
Deposit date:2011-06-13
Release date:2011-07-20
Last modified:2011-08-03
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Human HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors.
Bioorg.Med.Chem., 19, 2011
4KRS
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR
Descriptor:Tankyrase-1, ZINC ION, SULFATE ION, ...
Authors:Stams, T., Kirby, C.
Deposit date:2013-05-17
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Structure-Efficiency Relationship of [1,2,4]Triazol-3-ylamines as Novel Nicotinamide Isosteres that Inhibit Tankyrases.
J.Med.Chem., 56, 2013
5EHP
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NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR SHP836
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION
Authors:Stams, T., Fodor, M.
Deposit date:2015-10-28
Release date:2016-07-06
Last modified:2016-09-21
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor.
J.Med.Chem., 59, 2016
5EHR
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NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR SHP099
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, PHOSPHATE ION
Authors:Stams, T., Fodor, M.
Deposit date:2015-10-28
Release date:2016-06-29
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Allosteric inhibition of SHP2 phosphatase inhibits cancers driven by receptor tyrosine kinases.
Nature, 535, 2016
6BMR
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NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR SHP244
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, PHOSPHATE ION, ...
Authors:Stams, T., Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.205 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
6BMU
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NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITORS SHP099 AND SHP244
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, ...
Authors:Stams, T., Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
6BMV
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NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR SHP504
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid, PHOSPHATE ION
Authors:Stams, T., Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.053 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
6BMW
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NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITORS SHP099 AND SHP504
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, 3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid, ...
Authors:Stams, T., Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
6BMX
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NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR SHP844
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline, PHOSPHATE ION, ...
Authors:Stams, T., Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.424 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
6BMY
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NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITORS SHP099 AND SHP844
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline, ...
Authors:Stams, T., Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
3IMX
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CRYSTAL STRUCTURE OF HUMAN GLUCOKINASE IN COMPLEX WITH A SYNTHETIC ACTIVATOR
Descriptor:Glucokinase, ALPHA-D-GLUCOSE, (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide, ...
Authors:Stams, T., Vash, B.
Deposit date:2009-08-11
Release date:2009-10-06
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes.
J.Med.Chem., 52, 2009
3UH4
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TANKYRASE-1 COMPLEXED WITH NVP-XAV939
Descriptor:Tankyrase-1, ZINC ION, 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, ...
Authors:Stams, T., Kirby, C.
Deposit date:2011-11-03
Release date:2012-02-15
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of human tankyrase 1 in complex with small-molecule inhibitors PJ34 and XAV939.
Acta Crystallogr.,Sect.F, 68, 2012
6CRF
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CRYSTAL STRUCTURE OF SHP2 E76K GOF MUTANT IN THE OPEN CONFORMATION
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, GLYCEROL
Authors:Stams, T., Fodor, M.
Deposit date:2018-03-17
Release date:2018-11-07
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Structural reorganization of SHP2 by oncogenic mutations and implications for oncoprotein resistance to allosteric inhibition.
Nat Commun, 9, 2018
6CRG
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CRYSTAL STRUCTURE OF SHP2 E76K GOF MUTANT IN COMPLEX WITH SHP099
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, SULFATE ION, ...
Authors:Stams, T., Fodor, M.
Deposit date:2018-03-17
Release date:2018-11-07
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural reorganization of SHP2 by oncogenic mutations and implications for oncoprotein resistance to allosteric inhibition.
Nat Commun, 9, 2018
4LI6
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR N-[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL]-3-PHENYL-N-(THIOPHEN-2-YLMETHYL)PROPANAMIDE
Descriptor:Tankyrase-1, ZINC ION, SULFATE ION, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4LI7
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR 4-CHLORO-5-CYANO-N-{2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]ETHYL}-2-METHOXYBENZAMIDE
Descriptor:Tankyrase-1, SULFATE ION, SODIUM ION, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4LI8
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR 2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]-N-[(4-OXO-3,5,7,8-TETRAHYDRO-4H-PYRANO[4,3-D]PYRIMIDIN-2-YL)METHYL]-N-(THIOPHEN-2-YLMETHYL)ACETAMIDE
Descriptor:Tankyrase-1, ZINC ION, 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.521 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
3UDD
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TANKYRASE-1 IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Tankyrase-1, ZINC ION, 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2011-10-28
Release date:2012-02-01
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:[1,2,4]triazol-3-ylsulfanylmethyl)-3-phenyl-[1,2,4]oxadiazoles: antagonists of the Wnt pathway that inhibit tankyrases 1 and 2 via novel adenosine pocket binding.
J.Med.Chem., 55, 2012
4WV5
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HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN
Descriptor:Heat shock 70 kDa protein 1A/1B, GLYCEROL
Authors:Kirby, C., Stams, T., Baird, J.
Deposit date:2014-11-04
Release date:2015-01-14
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:The novolactone natural product disrupts the allosteric regulation of hsp70.
Chem.Biol., 22, 2015
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