1F5R
| RAT TRYPSINOGEN MUTANT COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR | Descriptor: | CALCIUM ION, PANCREATIC TRYPSIN INHIBITOR, TRYPSIN II, ... | Authors: | Pasternak, A, White, A, Cahoon, M, Ringe, D, Hedstrom, L. | Deposit date: | 2000-06-15 | Release date: | 2001-07-04 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity. Protein Sci., 10, 2001
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3TGK
| TRYPSINOGEN MUTANT D194N AND DELETION OF ILE 16-VAL 17 COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) | Descriptor: | CALCIUM ION, PANCREATIC TRYPSIN INHIBITOR, SULFATE ION, ... | Authors: | Pasternak, A, White, A, Jeffery, C.J, Medina, N, Cahoon, M, Ringe, D, Hedstrom, L. | Deposit date: | 1998-07-19 | Release date: | 2001-07-04 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity. Protein Sci., 10, 2001
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1F7Z
| RAT TRYPSINOGEN K15A COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR | Descriptor: | CALCIUM ION, PANCREATIC TRYPSIN INHIBITOR, SULFATE ION, ... | Authors: | Pasternak, A, White, A, Jeffery, C.J, Medina, N, Cahoon, M, Ringe, D, Hedstrom, L. | Deposit date: | 2000-06-28 | Release date: | 2001-07-04 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity. Protein Sci., 10, 2001
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1FY8
| CRYSTAL STRUCTURE OF THE DELTAILE16VAL17 RAT ANIONIC TRYPSINOGEN-BPTI COMPLEX | Descriptor: | CALCIUM ION, PANCREATIC TRYPSIN INHIBITOR, SULFATE ION, ... | Authors: | Pasternak, A, White, A, Jeffery, C.J, Ringe, D, Hedstrom, L. | Deposit date: | 2000-09-28 | Release date: | 2000-11-08 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The energetic cost of induced fit catalysis: Crystal structures of trypsinogen mutants with enhanced activity and inhibitor affinity. Protein Sci., 10, 2001
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3TGJ
| S195A TRYPSINOGEN COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) | Descriptor: | BOVINE PANCREATIC TRYPSIN INHIBITOR, CALCIUM ION, SULFATE ION, ... | Authors: | Pasternak, A, Ringe, D, Hedstrom, L. | Deposit date: | 1998-07-16 | Release date: | 1998-12-23 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Comparison of Anionic and Cationic Trypsinogens: The Anionic Activation Domain is More Flexible in Solution and Differs in its Mode of Bpti Binding in the Crystal Structure Protein Sci., 8, 1999
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3TGI
| WILD-TYPE RAT ANIONIC TRYPSIN COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI) | Descriptor: | BOVINE PANCREATIC TRYPSIN INHIBITOR, CALCIUM ION, SULFATE ION, ... | Authors: | Pasternak, A, Ringe, D, Hedstrom, L. | Deposit date: | 1998-07-15 | Release date: | 1998-12-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Comparison of Anionic and Cationic Trypsinogens: The Anionic Activation Domain is More Flexible in Solution and Differs in its Mode of Bpti Binding in the Crystal Structure Protein Sci., 8, 1999
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3T2N
| Human hepsin protease in complex with the Fab fragment of an inhibitory antibody | Descriptor: | Antibody, Fab fragment, Heavy Chain, ... | Authors: | Koschubs, T, Dengl, S, Duerr, H, Kaluza, K, Georges, G, Hartl, C, Jennewein, S, Lanzendoerfer, M, Auer, J, Stern, A, Huang, K.-S, Kostrewa, D, Ries, S, Hansen, S, Kohnert, U, Cramer, P, Mundigl, O. | Deposit date: | 2011-07-22 | Release date: | 2011-12-28 | Last modified: | 2012-07-25 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Allosteric antibody inhibition of human hepsin protease. Biochem.J., 442, 2012
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1NPA
| crystal structure of HIV-1 protease-hup | Descriptor: | (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, POL polyprotein | Authors: | Smith III, A.B, Hirschmann, R, Pasternak, A, Yao, W, Sprengeler, P.A, Holloway, M.K, Kuo, L.C, Chen, Z, Darke, P.L, Schleif, W.A. | Deposit date: | 2003-01-17 | Release date: | 2004-01-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An orally bioavailable pyrrolinone inhibitor of HIV-1 protease: computational analysis and X-ray crystal structure of the enzyme complex. J.MED.CHEM., 40, 1997
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6WPE
| HUMAN IDO1 IN COMPLEX WITH COMPOUND 4 | Descriptor: | 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Lammens, A. | Deposit date: | 2020-04-27 | Release date: | 2021-03-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Carbamate and N -Pyrimidine Mitigate Amide Hydrolysis: Structure-Based Drug Design of Tetrahydroquinoline IDO1 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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7UYB
| Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UYC
| Inhibitor bound VIM1 | Descriptor: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7RRD
| IDO1 IN COMPLEX WITH COMPOUND S-1 | Descriptor: | 3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Oxetane promise delivered: discovery of long acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing To Be Published
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7UYA
| Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UYD
| Inhibitor bound VIM1 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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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
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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
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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
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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
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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
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7RRC
| IDO1 IN COMPLEX WITH COMPOUND 14 | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-03-16 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
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7RRB
| IDO1 IN COMPLEX WITH COMPOUND 9 | Descriptor: | 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-03-16 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
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6WJY
| HUMAN IDO1 IN COMPLEX WITH COMPOUND 4-A | Descriptor: | 3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Lammens, A, Neumann, L. | Deposit date: | 2020-04-14 | Release date: | 2020-08-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Discovery of Potent and Orally Available Bicyclo[1.1.1]pentane-Derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors. Acs Med.Chem.Lett., 11, 2020
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8C1V
| SARS-CoV-2 S-trimer (3 RBDs up) bound to TriSb92, fitted into cryo-EM map | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Sb92, ... | Authors: | Huiskonen, J.T, Rissanen, I, Hannula, L. | Deposit date: | 2022-12-21 | Release date: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Intranasal trimeric sherpabody inhibits SARS-CoV-2 including recent immunoevasive Omicron subvariants. Nat Commun, 14, 2023
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1U7M
| Solution structure of a diiron protein model: Due Ferri(II) turn mutant | Descriptor: | Four-helix bundle model, ZINC ION | Authors: | Maglio, O, Nastri, F, Calhoun, J.R, Lahr, S, Pavone, V, DeGrado, W.F, Lombardi, A. | Deposit date: | 2004-08-04 | Release date: | 2005-03-01 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Analysis and Design of Turns in alpha-Helical Hairpins J.Mol.Biol., 346, 2005
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7M0K
| HPK1 IN COMPLEX WITH COMPOUND 1 | Descriptor: | 4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | Lesburg, C.A. | Deposit date: | 2021-03-11 | Release date: | 2021-04-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds. Acs Med.Chem.Lett., 12, 2021
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