6TE7
 
 | | The structure of CYP121 in complex with inhibitor S2 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol, Mycocyclosin synthase, ... | | Authors: | Adam, S, Koehnke, J. | | Deposit date: | 2019-11-11 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.50001824 Å) | | Cite: | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
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5FG0
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6TVG
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6TWA
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12646 (an AOPCP derivative, compound 20 in publication) in the closed state | | Descriptor: | 5'-nucleotidase, CALCIUM ION, ZINC ION, ... | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-12 | | Release date: | 2020-02-19 | | Last modified: | 2020-04-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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7B2I
 | | Heterodimeric tRNA-Guanine Transglycosylase from mouse | | Descriptor: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, ... | | Authors: | Sebastiani, M, Heine, A, Reuter, K. | | Deposit date: | 2020-11-27 | | Release date: | 2021-12-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase.
Acs Chem.Biol., 17, 2022
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8BJT
 | | Structure of human PLK1 in complex with 2-Allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-pyridin-2-yl]-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one | | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Musil, D, Liu-Bujalski, L. | | Deposit date: | 2022-11-06 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.188 Å) | | Cite: | Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression.
Acs Med.Chem.Lett., 14, 2023
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8BJU
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6TWF
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12604 (an AOPCP derivative, compound 21 in publication) in the closed state | | Descriptor: | 5'-nucleotidase, CALCIUM ION, ZINC ION, ... | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-13 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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6TW0
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12690 (an AOPCP derivative, compound 10 in publication) in the closed state | | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-10 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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6TVX
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12676 (an AOPCP derivative, compound 9 in paper) in the closed state | | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-10 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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5FLF
 | | DISEASE LINKED MUTATION IN FGFR | | Descriptor: | ACETATE ION, CHLORIDE ION, FIBROBLAST GROWTH FACTOR RECEPTOR 1, ... | | Authors: | Thiyagarajan, N, Bunney, T.D, Katan, M. | | Deposit date: | 2015-10-26 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Landscape of Activating Cancer Mutations in Fgfr Kinases and Their Differential Responses to Inhibitors in Clinical Use.
Oncotarget, 7, 2016
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5FG1
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6TVE
 | | Unliganded human CD73 (5'-nucleotidase) in the open state | | Descriptor: | 5'-nucleotidase, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Scaletti, E, Strater, N. | | Deposit date: | 2020-01-09 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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4DFL
 | | Crystal structure of spleen tyrosine kinase complexed with a sulfonamidopyrazine piperidine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide, SULFATE ION, ... | | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | | Deposit date: | 2012-01-24 | | Release date: | 2012-04-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Pyrazine-based Syk kinase inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3TLU
 | | The GLIC pentameric Ligand-Gated Ion Channel Loop2-24' oxidized mutant in a locally-closed conformation (LC1 subtype) | | Descriptor: | CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, Glr4197 protein | | Authors: | Sauguet, L, Nury, H, Corringer, P.J, Delarue, M. | | Deposit date: | 2011-08-30 | | Release date: | 2012-05-16 | | Last modified: | 2012-06-27 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | A locally closed conformation of a bacterial pentameric proton-gated ion channel.
Nat.Struct.Mol.Biol., 19, 2012
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3TLW
 | | The GLIC pentameric Ligand-Gated Ion Channel Loop2-21' oxidized mutant in a locally-closed conformation (LC2 subtype) | | Descriptor: | CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, Glr4197 protein | | Authors: | Sauguet, L, Nury, H, Corringer, P.J, Delarue, M. | | Deposit date: | 2011-08-30 | | Release date: | 2012-05-16 | | Last modified: | 2012-06-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A locally closed conformation of a bacterial pentameric proton-gated ion channel.
Nat.Struct.Mol.Biol., 19, 2012
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4N9G
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3TLS
 | | The GLIC pentameric Ligand-Gated Ion Channel E19'P mutant in a locally-closed conformation (LC2 subtype) | | Descriptor: | CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, Glr4197 protein | | Authors: | Sauguet, L, Nury, H, Corringer, P.J, Delarue, M. | | Deposit date: | 2011-08-30 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | A locally closed conformation of a bacterial pentameric proton-gated ion channel.
Nat.Struct.Mol.Biol., 19, 2012
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3TLT
 | | The GLIC pentameric Ligand-Gated Ion Channel H11'F mutant in a locally-closed conformation (LC1 subtype) | | Descriptor: | CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, Glr4197 protein | | Authors: | Sauguet, L, Nury, H, Corringer, P.J, Delarue, M. | | Deposit date: | 2011-08-30 | | Release date: | 2012-05-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | A locally closed conformation of a bacterial pentameric proton-gated ion channel.
Nat.Struct.Mol.Biol., 19, 2012
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3TLV
 | | The GLIC pentameric Ligand-Gated Ion Channel Loop2-22' oxidized mutant in a locally-closed conformation (LC3 subtype) | | Descriptor: | CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, Glr4197 protein | | Authors: | Sauguet, L, Nury, H, Corringer, P.J, Delarue, M. | | Deposit date: | 2011-08-30 | | Release date: | 2012-05-16 | | Last modified: | 2012-06-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A locally closed conformation of a bacterial pentameric proton-gated ion channel.
Nat.Struct.Mol.Biol., 19, 2012
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4EWO
 | | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | | Deposit date: | 2012-04-27 | | Release date: | 2012-10-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates.
Bioorg.Med.Chem.Lett., 22, 2012
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4EXG
 | | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | | Deposit date: | 2012-04-30 | | Release date: | 2012-10-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates.
Bioorg.Med.Chem.Lett., 22, 2012
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3UU4
 | | The GLIC pentameric Ligand-Gated Ion Channel Loop2-21' mutant reduced in the crystal in a locally-closed conformation (LC1 subtype) | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, Glr4197 protein | | Authors: | Sauguet, L, Nury, H, Corringer, P.J, Delarue, M. | | Deposit date: | 2011-11-28 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | A locally closed conformation of a bacterial pentameric proton-gated ion channel.
Nat.Struct.Mol.Biol., 19, 2012
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3UUB
 | | The GLIC pentameric Ligand-Gated Ion Channel Loop2-21' mutant reduced in solution | | Descriptor: | CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Sauguet, L, Nury, H, Corringer, P.J, Delarue, M. | | Deposit date: | 2011-11-28 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A locally closed conformation of a bacterial pentameric proton-gated ion channel.
Nat.Struct.Mol.Biol., 19, 2012
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3UU3
 | | The GLIC pentameric Ligand-Gated Ion Channel Loop2-20' oxidized mutant in a locally-closed conformation (LC1 subtype) | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, Glr4197 protein | | Authors: | Sauguet, L, Nury, H, Corringer, P.J, Delarue, M. | | Deposit date: | 2011-11-28 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | A locally closed conformation of a bacterial pentameric proton-gated ion channel.
Nat.Struct.Mol.Biol., 19, 2012
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