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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
6CE7
| Insulin Receptor ectodomain in complex with one insulin molecule | Descriptor: | Insulin A chain, Insulin B chain, Insulin receptor, ... | Authors: | Scapin, G, Dandey, V.P, Zhang, Z, Strickland, C, Potter, C.S, Carragher, B. | Deposit date: | 2018-02-11 | Release date: | 2018-03-14 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (7.4 Å) | Cite: | Structure of the insulin receptor-insulin complex by single-particle cryo-EM analysis. Nature, 556, 2018
|
|
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
|
|
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
|
|
1STO
| |
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
|
|
7UOX
| NDM1-inhibitor co-structure | Descriptor: | (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol, ACETATE ION, CADMIUM ION, ... | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
|
|
7UP1
| NDM1-inhibitor co-structure | Descriptor: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
|
|
7UP3
| NDM1-inhibitor co-structure | Descriptor: | (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CADMIUM ION, ... | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
|
|
7UOY
| NDM1-inhibitor co-structure | Descriptor: | (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
|
|
7UP2
| NDM1-inhibitor co-structure | Descriptor: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
|
|
5ISM
| Human DPP4 in complex with a novel 5,5,6-tricyclic pyrrolidine inhibitor | Descriptor: | (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-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. | Deposit date: | 2016-03-15 | Release date: | 2016-05-11 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The discovery of novel 5,6,5- and 5,5,6-tricyclic pyrrolidines as potent and selective DPP-4 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
|
|
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
|
|
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
|
|
6B1E
| The structure of DPP4 in complex with Vildagliptin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne, ... | Authors: | Scapin, G. | Deposit date: | 2017-09-18 | Release date: | 2017-09-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice. Endocrinol Diabetes Metab, 1, 2018
|
|
6B1O
| The structure of DPP4 in complex with Vildagliptin Analog | Descriptor: | (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-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: | 2017-09-18 | Release date: | 2017-09-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice. Endocrinol Diabetes Metab, 1, 2018
|
|
6CE9
| Insulin Receptor ectodomain in complex with two insulin molecules | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G, Dandey, V.P, Zhang, Z, Strickland, C, Potter, C.S, Carragher, B. | Deposit date: | 2018-02-11 | Release date: | 2018-03-14 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structure of the insulin receptor-insulin complex by single-particle cryo-EM analysis. Nature, 556, 2018
|
|
6CEB
| Insulin Receptor ectodomain in complex with two insulin molecules - C1 symmetry | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G, Dandey, V.P, Zhang, Z, Strickland, C, Potter, C.S, Carragher, B. | Deposit date: | 2018-02-11 | Release date: | 2018-03-14 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.7 Å) | Cite: | Structure of the insulin receptor-insulin complex by single-particle cryo-EM analysis. Nature, 556, 2018
|
|
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
|
|
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
|
|
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
|
|