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1A6F
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BU of 1a6f by Molmil
RNASE P PROTEIN FROM BACILLUS SUBTILIS
Descriptor: RIBONUCLEASE P PROTEIN, SULFATE ION, ZINC ION
Authors:Stams, T, Christianson, D.W.
Deposit date:1998-02-24
Release date:1999-03-23
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Ribonuclease P protein structure: evolutionary origins in the translational apparatus.
Science, 280, 1998
1ZNC
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BU of 1znc by Molmil
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
2ZNC
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BU of 2znc by Molmil
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:2023-08-09
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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BU of 3znc by Molmil
MURINE CARBONIC ANHYDRASE IV COMPLEXED WITH BRINZOLAMIDE
Descriptor: (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, 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
1MNC
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BU of 1mnc by Molmil
STRUCTURE OF HUMAN NEUTROPHIL COLLAGENASE REVEALS LARGE S1' SPECIFICITY POCKET
Descriptor: CALCIUM ION, METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID, NEUTROPHIL COLLAGENASE, ...
Authors:Stams, T, Spurlino, J.C, Smith, D.L, Rubin, B.
Deposit date:1994-01-12
Release date:1995-02-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of human neutrophil collagenase reveals large S1' specificity pocket.
Nat.Struct.Biol., 1, 1994
4KRS
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BU of 4krs by Molmil
Tankyrase-1 complexed with small molecule inhibitor
Descriptor: 4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide, SULFATE ION, Tankyrase-1, ...
Authors:Stams, T, Kirby, C.
Deposit date:2013-05-17
Release date:2013-08-28
Last modified:2024-02-28
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
6CRG
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BU of 6crg by Molmil
Crystal Structure of Shp2 E76K GOF Mutant in complex with SHP099
Descriptor: 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, SULFATE ION, ...
Authors:Stams, T, Fodor, M.
Deposit date:2018-03-17
Release date:2018-11-07
Last modified:2023-10-04
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
6CRF
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BU of 6crf by Molmil
Crystal Structure of Shp2 E76K GOF Mutant in the Open Conformation
Descriptor: GLYCEROL, Tyrosine-protein phosphatase non-receptor type 11
Authors:Stams, T, Fodor, M.
Deposit date:2018-03-17
Release date:2018-11-07
Last modified:2023-10-04
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
5EHR
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BU of 5ehr by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099
Descriptor: 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Stams, T, Fodor, M.
Deposit date:2015-10-28
Release date:2016-06-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Allosteric inhibition of SHP2 phosphatase inhibits cancers driven by receptor tyrosine kinases.
Nature, 535, 2016
5EHP
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BU of 5ehp by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836
Descriptor: 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Stams, T, Fodor, M.
Deposit date:2015-10-28
Release date:2016-07-06
Last modified:2023-09-27
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
6BMV
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BU of 6bmv by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504
Descriptor: 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, Tyrosine-protein phosphatase non-receptor type 11
Authors:Stams, T, Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.053 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
6BMU
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BU of 6bmu by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244
Descriptor: 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, ...
Authors:Stams, T, Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
6BMR
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BU of 6bmr by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244
Descriptor: 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, GLYCEROL, PHOSPHATE ION, ...
Authors:Stams, T, Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.205 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
6BMY
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BU of 6bmy by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP844
Descriptor: 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, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, ...
Authors:Stams, T, Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
6BMX
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BU of 6bmx by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844
Descriptor: 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, GLYCEROL, PHOSPHATE ION, ...
Authors:Stams, T, Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.424 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
6BMW
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BU of 6bmw by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP504
Descriptor: 3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, ...
Authors:Stams, T, Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
3SFH
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BU of 3sfh by Molmil
Crystal Structure of Human HDAC8 Inhibitor Complex, an Amino Acid Derived Inhibitor
Descriptor: (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one, ACETATE ION, Histone deacetylase 8, ...
Authors:Stams, T, Vash, B.
Deposit date:2011-06-13
Release date:2011-07-20
Last modified:2024-02-28
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
3SFF
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BU of 3sff by Molmil
Crystal Structure of Human HDAC8 Inhibitor Complex, an Amino Acid Derived Inhibitor
Descriptor: (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one, Histone deacetylase 8, POTASSIUM ION, ...
Authors:Stams, T, Vash, B.
Deposit date:2011-06-13
Release date:2011-07-20
Last modified:2024-02-28
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
3IMX
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BU of 3imx by Molmil
Crystal Structure of human glucokinase in complex with a synthetic activator
Descriptor: (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide, Glucokinase, SODIUM ION, ...
Authors:Stams, T, Vash, B.
Deposit date:2009-08-11
Release date:2009-10-06
Last modified:2023-09-06
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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BU of 3uh4 by Molmil
TANKYRASE-1 complexed with NVP-XAV939
Descriptor: 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, GLYCEROL, SULFATE ION, ...
Authors:Stams, T, Kirby, C.
Deposit date:2011-11-03
Release date:2012-02-15
Last modified:2024-02-28
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
4WV7
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BU of 4wv7 by Molmil
HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN WITH COVALENTLY LINKED NOVOLACTONE
Descriptor: (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid, Heat shock 70 kDa protein 1A/1B
Authors:Kirby, C.A, Baird, J, Stams, T.
Deposit date:2014-11-04
Release date:2015-01-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:The novolactone natural product disrupts the allosteric regulation of hsp70.
Chem.Biol., 22, 2015
4WV5
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BU of 4wv5 by Molmil
HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN
Descriptor: GLYCEROL, Heat shock 70 kDa protein 1A/1B
Authors:Kirby, C, Stams, T, Baird, J.
Deposit date:2014-11-04
Release date:2015-01-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:The novolactone natural product disrupts the allosteric regulation of hsp70.
Chem.Biol., 22, 2015
7JVN
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BU of 7jvn by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24
Descriptor: 6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Fodor, M, Stams, T.
Deposit date:2020-08-21
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.917 Å)
Cite:Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
7JVM
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BU of 7jvm by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TNO155
Descriptor: (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Fodor, M, Stams, T.
Deposit date:2020-08-21
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.166 Å)
Cite:Identification of TNO155, an Allosteric SHP2 Inhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
4LI7
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BU of 4li7 by Molmil
TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
Descriptor: 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide, SODIUM ION, SULFATE ION, ...
Authors:Kirby, C.A, Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2024-02-28
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

 

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