5HMH
 
 | | HDM2 in complex with a 3,3-Disubstituted Piperidine | | Descriptor: | 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Scapin, G. | | Deposit date: | 2016-01-16 | | Release date: | 2016-04-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5HMK
 | | HDM2 in complex with a 3,3-Disubstituted Piperidine | | Descriptor: | E3 ubiquitin-protein ligase Mdm2, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone | | Authors: | Scapin, G. | | Deposit date: | 2016-01-16 | | Release date: | 2016-04-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5I7U
 | | Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor | | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-02-18 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.
Acs Med.Chem.Lett., 7, 2016
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2FJP
 | | Human dipeptidyl peptidase IV/CD26 in complex with an inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM, ... | | Authors: | Scapin, G, Patel, S.B, Becker, J.W. | | Deposit date: | 2006-01-03 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | (2S,3S)-3-Amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]- pyridin-6-ylphenyl)butanamide: a selective alpha-amino amide dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
J.Med.Chem., 49, 2006
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6UQS
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6UQT
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6UQU
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6UR3
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5T4B
 | | Human DPP4 in complex with a ligand 34a | | Descriptor: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5T4H
 | | Human DPP4 in complex with ligand 34n | | Descriptor: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5T4E
 | | Human DPP4 in complex with ligand 19a | | Descriptor: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5T4F
 | | Human DPP4 in complex with ligand 34p | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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2HHA
 | | The structure of DPP4 in complex with an oxadiazole inhibitor | | Descriptor: | (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2006-06-28 | | Release date: | 2006-09-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of potent, selective, and orally bioavailable oxadiazole-based dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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3C45
 | | Human dipeptidyl peptidase IV/CD26 in complex with a fluoroolefin inhibitor | | Descriptor: | (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Edmondson, S.D, Weber, A.E. | | Deposit date: | 2008-01-29 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Fluoroolefins as amide bond mimics in dipeptidyl peptidase IV inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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3C43
 | | Human dipeptidyl peptidase IV/CD26 in complex with a flouroolefin inhibitor | | Descriptor: | (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Edmondson, S.D, Weber, A.E. | | Deposit date: | 2008-01-29 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fluoroolefins as amide bond mimics in dipeptidyl peptidase IV inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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3D4L
 | | Human dipeptidyl peptidase IV/CD26 in complex with a novel inhibitor | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2008-05-14 | | Release date: | 2008-07-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of new binding elements in DPP-4 inhibition and their applications in novel DPP-4 inhibitor design.
Bioorg.Med.Chem.Lett., 18, 2008
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3CWE
 | | PTP1B in complex with a phosphonic acid inhibitor | | Descriptor: | MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1, [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid | | Authors: | Scapin, G, Han, Y, Kennedy, B.P. | | Deposit date: | 2008-04-21 | | Release date: | 2008-06-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of [(3-bromo-7-cyano-2-naphthyl)(difluoro)methyl]phosphonic acid, a potent and orally active small molecule PTP1B inhibitor
Bioorg.Med.Chem.Lett., 18, 2008
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3GC9
 | | The structure of p38beta C119S, C162S in complex with a dihydroquinazolinone inhibitor | | Descriptor: | 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one, Mitogen-activated protein kinase 11, SODIUM ION, ... | | Authors: | Scapin, G, Patel, S.B. | | Deposit date: | 2009-02-21 | | Release date: | 2009-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.
Acta Crystallogr.,Sect.D, 65, 2009
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3GC8
 | | The structure of p38beta C162S in complex with a dihydroquinazolinone | | Descriptor: | 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one, Mitogen-activated protein kinase 11, NICKEL (II) ION, ... | | Authors: | Scapin, G, Patel, S.B. | | Deposit date: | 2009-02-21 | | Release date: | 2009-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.
Acta Crystallogr.,Sect.D, 65, 2009
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3GC7
 | | The structure of p38alpha in complex with a dihydroquinazolinone | | Descriptor: | 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one, Mitogen-activated protein kinase 14 | | Authors: | Scapin, G, Patel, S.B. | | Deposit date: | 2009-02-21 | | Release date: | 2009-07-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.
Acta Crystallogr.,Sect.D, 65, 2009
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3HAC
 | | The structure of DPP-4 in complex with piperidine fused imidazopyridine 34 | | Descriptor: | (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2009-05-01 | | Release date: | 2009-07-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Aminopiperidine-fused imidazoles as dipeptidyl peptidase-IV inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
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8VI4
 | | TehA from Haemophilus influenzae purified in LMNG | | Descriptor: | Tellurite resistance protein TehA homolog | | Authors: | Catalano, C, Senko, S, Tran, N.L, Lucier, K.W, Farwell, A.C, Silva, M.S, Dip, P.V, Poweleit, N, Scapin, G. | | Deposit date: | 2024-01-03 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | High-Resolution Cryo-Electron Microscopy Structure Determination of Haemophilus influenzae Tellurite-Resistance Protein A via 200 kV Transmission Electron Microscopy.
Int J Mol Sci, 25, 2024
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8VI2
 | | TehA from Haemophilus influenzae purified in DDM | | Descriptor: | Tellurite resistance protein TehA homolog | | Authors: | Catalano, C, Senko, S, Tran, N.L, Lucier, K.W, Farwell, A.C, Silva, M.S, Dip, P.V, Poweleit, N, Scapin, G. | | Deposit date: | 2024-01-03 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | High-Resolution Cryo-Electron Microscopy Structure Determination of Haemophilus influenzae Tellurite-Resistance Protein A via 200 kV Transmission Electron Microscopy.
Int J Mol Sci, 25, 2024
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8VI3
 | | TehA from Haemophilus influenzae purified in GDN | | Descriptor: | Tellurite resistance protein TehA homolog | | Authors: | Catalano, C, Senko, S, Tran, N.L, Lucier, K.W, Farwell, A.C, Silva, M.S, Dip, P.V, Poweleit, N, Scapin, G. | | Deposit date: | 2024-01-03 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | High-Resolution Cryo-Electron Microscopy Structure Determination of Haemophilus influenzae Tellurite-Resistance Protein A via 200 kV Transmission Electron Microscopy.
Int J Mol Sci, 25, 2024
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8VI5
 | | TehA from Haemophilus influenzae purified in OG | | Descriptor: | Tellurite resistance protein TehA homolog | | Authors: | Catalano, C, Senko, S, Tran, N.L, Lucier, K.W, Farwell, A.C, Silva, M.S, Dip, P.V, Poweleit, N, Scapin, G. | | Deposit date: | 2024-01-03 | | Release date: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | High-Resolution Cryo-Electron Microscopy Structure Determination of Haemophilus influenzae Tellurite-Resistance Protein A via 200 kV Transmission Electron Microscopy.
Int J Mol Sci, 25, 2024
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