6YYO
 
 | | Structure of Cathepsin S in complex with Compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, CITRATE ANION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYP
 | | Structure of Cathepsin S in complex with Compound 2 | | Descriptor: | 1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine, ACETATE ION, Cathepsin S, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYQ
 | | Structure of Cathepsin S in complex with Compound 3 | | Descriptor: | (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine, Cathepsin S | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYR
 | | Structure of Cathepsin S in complex with Compound 20b | | Descriptor: | (2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide, 1,2-ETHANEDIOL, CITRATE ANION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6ZUG
 | | Crystal Structure of Thrombin in complex with compound10 | | Descriptor: | 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-22 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6ZUU
 | | Crystal structure of Thrombin in complex with compound30 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-10-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6ZV7
 | | Crystal Structure of Thrombin in complex with compound42b | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6ZUN
 | | Crystal Structure of Thrombin in complex with compound20a | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.793 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6ZV8
 | | Crystal Structure of Thrombin in complex with compound51 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6ZUX
 | | Crystal Structure of Thrombin in complex with compound42a | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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5D88
 | | The Structure of the U32 Peptidase Mk0906 | | Descriptor: | ACETATE ION, Predicted protease of the collagenase family, ZINC ION | | Authors: | Baumann, U, Schacherl, M, Monatda, A.A.M. | | Deposit date: | 2015-08-15 | | Release date: | 2015-12-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | The first crystal structure of the peptidase domain of the U32 peptidase family.
Acta Crystallogr.,Sect.D, 71, 2015
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7A4A
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6ZUH
 | | Crystal Structure of Thrombin in complex with compound17 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin-2, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-22 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6ZUW
 | | Crystal Structure of Thrombin in complex with compound40 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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8RIJ
 | | Discovery of the first orally bioavailable ADAMTS7 inhibitor BAY-9835 | | Descriptor: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Schafer, M, Meibom, D, Wasnaire, P, Beyer, K, Broehl, A, Cancho-Grande, Y, Elowe, N, Henninger, K, Johannes, S, Jungmann, N, Krainz, T, Lindner, N, Maassen, S, MacDonald, B, Menshykau, D, Mittendorf, J, Sanchez, G, Stefan, E, Torge, A, Xing, Y, Zubov, D. | | Deposit date: | 2023-12-18 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | BAY-9835: Discovery of the First Orally Bioavailable ADAMTS7 Inhibitor.
J.Med.Chem., 67, 2024
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7C0V
 | | Crystal structure of a dinucleotide-binding protein (Y224A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form I) | | Descriptor: | 1,2-ETHANEDIOL, 1,3-PROPANDIOL, CARBON DIOXIDE, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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7C0X
 | | Crystal structure of a dinucleotide-binding protein (T240A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CARBON DIOXIDE, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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7C0Y
 | | Crystal structure of a dinucleotide-binding protein (Y246A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form I) | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, GLYCEROL, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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7C14
 | | Crystal structure of a dinucleotide-binding protein (Q274A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form I) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-02 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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7C15
 | | Crystal structure of a dinucleotide-binding protein (Q274A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form II) | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, CARBONATE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-02 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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7C16
 | | Crystal structure of a dinucleotide-binding protein (Y224A/Y246A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form I) | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, CARBONATE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-02 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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7C19
 | | Crystal structure of a dinucleotide-binding protein (Y224A/Y246A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form II) | | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, CARBONATE ION, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-02 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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7C0L
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7C0K
 | | Crystal structure of a dinucleotide-binding protein of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form II) | | Descriptor: | 1,2-ETHANEDIOL, 1,3-PROPANDIOL, 2-HYDROXY BUTANE-1,4-DIOL, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M. | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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7C0Z
 | | Crystal structure of a dinucleotide-binding protein (Y246A) of ABC transporter endogenously bound to uridylyl-3'-5'-phospho-guanosine (Form II) | | Descriptor: | 1,2-ETHANEDIOL, Sugar ABC transporter, periplasmic sugar-binding protein, ... | | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | Deposit date: | 2020-05-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and thermodynamic insights into the novel dinucleotide-binding protein of ABC transporter unveils its moonlighting function.
Febs J., 288, 2021
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