3QGO
 
 | | Structure of Thermolysin in complex with L-Phenylalanine methylester | | Descriptor: | ACETATE ION, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Birrane, G, Bhyravbhatla, B, Navia, M. | | Deposit date: | 2011-01-24 | | Release date: | 2012-01-04 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Synthesis of Aspartame by Thermolysin: An X-ray Structural Study.
ACS MED.CHEM.LETT., 5, 2014
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4D8S
 | | Influenza NA in complex with antiviral compound | | Descriptor: | CALCIUM ION, Neuraminidase, pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid | | Authors: | Kerry, P.S, Russell, R.J.M.R. | | Deposit date: | 2012-01-11 | | Release date: | 2013-02-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.398 Å) | | Cite: | Exploring the interactions of unsaturated glucuronides with influenza virus sialidase.
J.Med.Chem., 55, 2012
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3SD8
 | | Crystal structure of Ara-FHNA decamer DNA | | Descriptor: | 5'-D(*GP*CP*GP*TP*AP*(F4H)P*AP*CP*GP*C)-3', STRONTIUM ION | | Authors: | Egli, M, Pallan, P.S. | | Deposit date: | 2011-06-08 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural Origins of Opposite Effects on Stability by Axial and Equatorial 3'-Fluoro Modifications of Hexitol Nucleic Acid (HNA)
To be Published
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7ROV
 | | KRAS G12D Mutant in complex with GMPPCP and cyclic peptide MP-9903 | | Descriptor: | Cyclic peptide MP-9903, GLYCEROL, Isoform 2B of GTPase KRas, ... | | Authors: | Orth, P. | | Deposit date: | 2021-08-02 | | Release date: | 2021-09-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of cell active macrocyclic peptides with on-target inhibition of KRAS signaling.
Chem Sci, 12, 2021
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4W8Q
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6XIB
 | | PCSK9(deltaCRD) in complex with cyclic peptide 30 | | Descriptor: | GLYCEROL, Peptide 30, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Orth, P. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.546 Å) | | Cite: | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.
J.Med.Chem., 63, 2020
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6XIC
 | | PCSK9(deltaCRD) in complex with cyclic peptide 40 | | Descriptor: | GLYCEROL, Peptide 40, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Orth, P. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.377 Å) | | Cite: | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.
J.Med.Chem., 63, 2020
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6XID
 | | PCSK9(deltaCRD) in complex with cyclic peptide 51 | | Descriptor: | GLYCEROL, Peptide 51, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Orth, P. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.482 Å) | | Cite: | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.
J.Med.Chem., 63, 2020
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6XIF
 | | PCSK9(deltaCRD) in complex with cyclic peptide 83 | | Descriptor: | GLYCEROL, Peptide 83, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Orth, P. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.774 Å) | | Cite: | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.
J.Med.Chem., 63, 2020
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6XIE
 | | PCSK9(deltaCRD) in complex with cyclic peptide 77 | | Descriptor: | GLYCEROL, Peptide 77, Proprotein convertase subtilisin/kexin type 9 | | Authors: | Orth, P. | | Deposit date: | 2020-06-19 | | Release date: | 2020-11-18 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.
J.Med.Chem., 63, 2020
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7S5H
 | | PCSK9(deltaCRD) in complex with cyclic peptide 35 | | Descriptor: | (2E)-but-2-ene-1,4-diol, Pro-peptide from Proprotein convertase subtilisin/kexin type 9, Proprotein convertase subtilisin/kexin type 9, ... | | Authors: | Orth, P. | | Deposit date: | 2021-09-10 | | Release date: | 2021-11-03 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.272 Å) | | Cite: | A Series of Novel, Highly Potent, and Orally Bioavailable Next-Generation Tricyclic Peptide PCSK9 Inhibitors.
J.Med.Chem., 64, 2021
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7S5G
 | | PCSK9 in complex with compound 19 | | Descriptor: | (2E)-but-2-ene-1,4-diol, GLYCEROL, Propeptide of Proprotein convertase subtilisin/kexin type 9, ... | | Authors: | Orth, P. | | Deposit date: | 2021-09-10 | | Release date: | 2021-11-03 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.041 Å) | | Cite: | A Series of Novel, Highly Potent, and Orally Bioavailable Next-Generation Tricyclic Peptide PCSK9 Inhibitors.
J.Med.Chem., 64, 2021
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6Q0P
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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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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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2F6Z
 | | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Tyrosine-protein phosphatase, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Klopfenstein, S.R. | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2F71
 | | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | | Descriptor: | 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Klopfenstein, S.R. | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2F6W
 | | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | | Descriptor: | (2-METHYL-5-PHENYL-2H-PYRAZOL-3-YL)-SULFAMIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Klopfenstein, S.R. | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2F6V
 | | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | | Descriptor: | (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Klopfenstein, S.R. | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2F6Y
 | | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | | Descriptor: | 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Klopfenstein, S.R. | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2F70
 | | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | | Descriptor: | (3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PHENYL)-SULFAMIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Klopfenstein, S.R. | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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2F6T
 | | Protein tyrosine phosphatase 1B with sulfamic acid inhibitors | | Descriptor: | 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Klopfenstein, S.R. | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
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3INM
 | | Crystal structure of human cytosolic NADP(+)-dependent isocitrate dehydrogenase R132H mutant in complex with NADPH, ALPHA-KETOGLUTARATE and CALCIUM(2+) | | Descriptor: | 2-OXOGLUTARIC ACID, CALCIUM ION, GLYCEROL, ... | | Authors: | Fontano, E, Brown, R.S, Suto, R.K, Bhyravbhatla, B. | | Deposit date: | 2009-08-12 | | Release date: | 2009-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Cancer-associated IDH1 mutations produce 2-hydroxyglutarate.
Nature, 462, 2009
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