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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2QOE
 | | Human Dipeptidyl Peptidase IV in complex with a Triazolopiperazine-based beta amino acid Inhibitor | | Descriptor: | (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-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: | 2007-07-20 | | Release date: | 2007-11-06 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design, synthesis, and biological evaluation of triazolopiperazine-based beta-amino amides as potent, orally active dipeptidyl peptidase IV (DPP-4) inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2QT9
 | | Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor | | Descriptor: | (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOH EXYL)BUTANAMIDE, 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: | 2007-08-01 | | Release date: | 2007-11-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 17, 2007
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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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5DK3
 | | Crystal Structure of Pembrolizumab, a full length IgG4 antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 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, Heavy Chain, ... | | Authors: | Scapin, G, Prosise, W, Reichert, P. | | Deposit date: | 2015-09-02 | | Release date: | 2015-11-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structure of full-length human anti-PD1 therapeutic IgG4 antibody pembrolizumab.
Nat.Struct.Mol.Biol., 22, 2015
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4PNZ
 | | Human dipeptidyl peptidase IV/CD26 in complex with the long-acting inhibitor Omarigliptin (MK-3102) | | Descriptor: | (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-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, Yan, Y. | | Deposit date: | 2014-02-22 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Omarigliptin (MK-3102): A Novel Long-Acting DPP-4 Inhibitor for Once-Weekly Treatment of Type 2 Diabetes.
J.Med.Chem., 57, 2014
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4Z9L
 | | THE STRUCTURE OF JNK3 IN COMPLEX WITH AN IMIDAZOLE-PYRIMIDINE INHIBITOR | | Descriptor: | CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE, Mitogen-activated protein kinase 10, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Scapin, G, Patel, S.B, Lisnock, J, Becker, J.W, Lograsso, P.V, Smart, O.S, Bricogne, G. | | Deposit date: | 2015-04-10 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity.
Chem.Biol., 10, 2003
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2QTB
 | | Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor | | Descriptor: | (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE, 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: | 2007-08-01 | | Release date: | 2007-11-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | 4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 17, 2007
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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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2DAP
 | | C. GLUTAMICUM DAP DEHYDROGENASE IN COMPLEX WITH DAP | | Descriptor: | 2,6-DIAMINOPIMELIC ACID, DIAMINOPIMELIC ACID DEHYDROGENASE | | Authors: | Scapin, G, Cirilli, M, Reddy, S.G, Gao, Y, Vederas, J.C, Blanchard, J.S. | | Deposit date: | 1997-12-23 | | Release date: | 1998-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Substrate and inhibitor binding sites in Corynebacterium glutamicum diaminopimelate dehydrogenase.
Biochemistry, 37, 1998
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4NK3
 | | Amp-c beta-lactamase (pseudomonas aeruginosa) in complex with mk-7655 | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | | Authors: | Scapin, G, Lu, J, Fitzgerald, P.M.D, Sharma, N. | | Deposit date: | 2013-11-12 | | Release date: | 2014-02-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of MK-7655, a beta-lactamase inhibitor for combination with Primaxin().
Bioorg.Med.Chem.Lett., 24, 2014
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3DAP
 | | C. GLUTAMICUM DAP DEHYDROGENASE IN COMPLEX WITH NADP+ AND THE INHIBITOR 5S-ISOXAZOLINE | | Descriptor: | (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPANOIC ACID, DIAMINOPIMELIC ACID DEHYDROGENASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Scapin, G, Cirilli, M, Reddy, S.G, Gao, Y, Vederas, J.C, Blanchard, J.S. | | Deposit date: | 1997-12-29 | | Release date: | 1998-04-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Substrate and inhibitor binding sites in Corynebacterium glutamicum diaminopimelate dehydrogenase.
Biochemistry, 37, 1998
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1ARZ
 | | ESCHERICHIA COLI DIHYDRODIPICOLINATE REDUCTASE IN COMPLEX WITH NADH AND 2,6 PYRIDINE DICARBOXYLATE | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIHYDRODIPICOLINATE REDUCTASE, PHOSPHATE ION, ... | | Authors: | Scapin, G, Reddy, S.G, Zheng, R, Blanchard, J.S. | | Deposit date: | 1997-08-08 | | Release date: | 1998-10-14 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Three-dimensional structure of Escherichia coli dihydrodipicolinate reductase in complex with NADH and the inhibitor 2,6-pyridinedicarboxylate.
Biochemistry, 36, 1997
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2P8S
 | | Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor | | Descriptor: | (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE, 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, Biftu, T. | | Deposit date: | 2007-03-23 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin
Bioorg.Med.Chem.Lett., 17, 2007
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1DAP
 | | C. GLUTAMICUM DAP DEHYDROGENASE IN COMPLEX WITH NADP+ | | Descriptor: | ACETATE ION, DIAMINOPIMELIC ACID DEHYDROGENASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Scapin, G, Reddy, S.G, Blanchard, J.S. | | Deposit date: | 1996-07-08 | | Release date: | 1997-07-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Three-dimensional structure of meso-diaminopimelic acid dehydrogenase from Corynebacterium glutamicum.
Biochemistry, 35, 1996
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2OPH
 | | Human dipeptidyl peptidase IV in complex with an alpha amino acid 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, Weber, A.E, Duffy, J.L. | | Deposit date: | 2007-01-29 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 4-Aminophenylalanine and 4-aminocyclohexylalanine derivatives as potent, selective, and orally bioavailable inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 17, 2007
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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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5HMI
 | | HDM2 in complex with a 3,3-Disubstituted Piperidine | | Descriptor: | E3 ubiquitin-protein ligase Mdm2, SULFATE ION, {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}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 (1.74 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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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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3S22
 | | AMP-C BETA-LACTAMASE (PSEUDOMONAS AERUGINOSA) in complex with an inhibitor | | Descriptor: | Beta-lactamase, CHLORIDE ION, [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid | | Authors: | Scapin, G, Lu, J, Fitzgerald, P.M.D, Sharma, N. | | Deposit date: | 2011-05-16 | | Release date: | 2011-06-29 | | Last modified: | 2013-06-26 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Side chain SAR of bicyclic Beta-lactamase inhibitors (BLIs). 2. N-Alkylated and open chain analogs of MK-8712
Bioorg.Med.Chem.Lett., 21, 2011
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3S1Y
 | | AMP-C BETA-LACTAMASE (PSEUDOMONAS AERUGINOSA) in complex with a beta-lactamase inhibitor | | Descriptor: | Beta-lactamase, CHLORIDE ION, ISOPROPYL ALCOHOL, ... | | Authors: | Scapin, G, Lu, J, Fitzgerald, P.M.D, Sharma, N. | | Deposit date: | 2011-05-16 | | Release date: | 2011-06-29 | | Last modified: | 2013-06-26 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Side chain SAR of bicyclic Beta-lactamase inhibitors (BLIs). 2. N-Alkylated and open chain analogs of MK-8712
Bioorg.Med.Chem.Lett., 21, 2011
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3HAB
 | | The structure of DPP4 in complex with piperidine fused benzimidazole 25 | | Descriptor: | (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-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. | | Deposit date: | 2009-05-01 | | Release date: | 2009-07-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Aminopiperidine-fused imidazoles as dipeptidyl peptidase-IV inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
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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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7NA3
 | | HDM2 in complex with compound 62 | | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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7NA1
 | | HDM2 in complex with compound 2 | | Descriptor: | 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid, CITRIC ACID, E3 ubiquitin-protein ligase Mdm2, ... | | Authors: | Scapin, G. | | Deposit date: | 2021-06-19 | | Release date: | 2021-11-10 | | Last modified: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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