6DKI
 
 | | Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19. | | Descriptor: | 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, 6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-05-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
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6DKG
 | | Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b. | | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-05-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
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6DKW
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3RWP
 | | Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1) | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | | Authors: | Greasley, S.E, Hickey, M, Ferre, R.-A, Krauss, M, Cronin, C. | | Deposit date: | 2011-05-09 | | Release date: | 2011-11-16 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
J.Med.Chem., 54, 2011
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3JYJ
 | | Structure-Based Design of Novel PIN1 Inhibitors (II) | | Descriptor: | (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Greasley, S.E, Ferre, R.A. | | Deposit date: | 2009-09-21 | | Release date: | 2010-04-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structure-based design of novel human Pin1 inhibitors (II).
Bioorg.Med.Chem.Lett., 20, 2010
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3FW3
 | | Crystal Structure of soluble domain of CA4 in complex with Dorzolamide | | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 4, SULFATE ION, ... | | Authors: | Greasley, S.E, Ferre, R.A.A, Paz, R, Wickersham, J. | | Deposit date: | 2009-01-16 | | Release date: | 2009-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation.
Bioorg.Med.Chem., 18, 2010
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3I6C
 | | Structure-Based Design of Novel PIN1 Inhibitors (II) | | Descriptor: | 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Greasley, S.E, Ferre, R.A. | | Deposit date: | 2009-07-06 | | Release date: | 2010-04-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure-based design of novel human Pin1 inhibitors (II).
Bioorg.Med.Chem.Lett., 20, 2010
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6D22
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6D1Y
 | | Crystal structure of Tyrosine-protein kinase receptor in complex with 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide Inhibitor | | Descriptor: | 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-04-12 | | Release date: | 2018-05-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
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6D20
 | | Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one and 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide Inhibitors | | Descriptor: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-04-12 | | Release date: | 2018-05-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
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6D1Z
 | | Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one Inhibitor | | Descriptor: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide, GLYCEROL, ... | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-04-12 | | Release date: | 2018-05-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
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3F7B
 | | Crystal Structure of soluble domain of CA4 in complex with small molecule. | | Descriptor: | Carbonic anhydrase 4, N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide, ZINC ION | | Authors: | Greasley, S.E, Ferre, R.A.A, Pauly, T.A, Paz, R. | | Deposit date: | 2008-11-07 | | Release date: | 2009-09-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation.
Bioorg.Med.Chem., 18, 2010
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4DCH
 | | Insights into Glucokinase Activation Mechanism: Observation of Multiple Distinct Protein Conformations | | Descriptor: | (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | | Authors: | Greasley, S.E, Hickey, M, Feng, J, Garcia, E. | | Deposit date: | 2012-01-17 | | Release date: | 2012-02-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS.
J.Biol.Chem., 287, 2012
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3SC1
 | | Novel Isoquinolone PDK1 Inhibitors Discovered through Fragment-Based Lead Discovery | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, ... | | Authors: | Greasley, S.E, Ferre, R.-A, Krauss, M, Cronin, C. | | Deposit date: | 2011-06-06 | | Release date: | 2011-10-26 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery.
J Comput Aided Mol Des, 25, 2011
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3OAW
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3PRE
 | | Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors. | | Descriptor: | 2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Knighton, D.R, Greasley, S.E, Rodgers, C.M.-L. | | Deposit date: | 2010-11-29 | | Release date: | 2011-02-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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9AUJ
 | | Structure of SARS-CoV-2 Mpro mutant (S144A) in complex with Nirmatrelvir (PF-07321332) | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2024-02-29 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.486 Å) | | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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9AUM
 | | Structure of SARS-CoV-2 Mpro mutant (T21I,S144A,T304I) in complex with Nirmatrelvir (PF-07321332) | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2024-02-29 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.539 Å) | | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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9AUK
 | | Structure of SARS-CoV-2 Mpro mutant (A173V) in complex with Nirmatrelvir (PF-07321332) | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2024-02-29 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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9AUO
 | | Structure of SARS-CoV-2 Mpro mutant (L50F,T304I) | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2024-02-29 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.423 Å) | | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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9AUN
 | | Structure of SARS-CoV-2 Mpro mutant (T21I,T304I) | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2024-02-29 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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9AUL
 | | Structure of SARS-CoV-2 Mpro mutant (A173V,T304I)) in complex with Nirmatrelvir (PF-07321332) | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | Deposit date: | 2024-02-29 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.421 Å) | | Cite: | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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4FA6
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2GAR
 | | A PH-DEPENDENT STABLIZATION OF AN ACTIVE SITE LOOP OBSERVED FROM LOW AND HIGH PH CRYSTAL STRUCTURES OF MUTANT MONOMERIC GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, PHOSPHATE ION | | Authors: | Su, Y, Yamashita, M.M, Greasley, S.E, Mullen, C.A, Shim, J.H, Jennings, P.A, Benkovic, S.J, Wilson, I.A. | | Deposit date: | 1998-05-13 | | Release date: | 1998-08-12 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A pH-dependent stabilization of an active site loop observed from low and high pH crystal structures of mutant monomeric glycinamide ribonucleotide transformylase at 1.8 to 1.9 A.
J.Mol.Biol., 281, 1998
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3F7U
 | | Crystal Structure of soluble domain of CA4 in complex with small molecule. | | Descriptor: | Carbonic anhydrase 4, N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide, ZINC ION | | Authors: | Pauly, T.A, Ferre, R.A.A, Greasley, S.E, Paz, R. | | Deposit date: | 2008-11-10 | | Release date: | 2009-09-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation.
Bioorg.Med.Chem., 18, 2010
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