2MWY
 
 | | Mdmx-p53 | | Descriptor: | Cellular tumor antigen p53, Protein Mdm4 | | Authors: | Grace, C.R. | | Deposit date: | 2014-12-03 | | Release date: | 2016-01-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Monitoring Ligand-Induced Protein Ordering in Drug Discovery.
J.Mol.Biol., 428, 2016
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6EZP
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1, GLYCEROL | | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | | Deposit date: | 2017-11-16 | | Release date: | 2018-04-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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4LE0
 | | Crystal structure of the receiver domain of DesR in complex with beryllofluoride and magnesium | | Descriptor: | ACETATE ION, BERYLLIUM TRIFLUORIDE ION, GLYCEROL, ... | | Authors: | Trajtenberg, F, Larrieux, N, Buschiazzo, A. | | Deposit date: | 2013-06-25 | | Release date: | 2014-07-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Allosteric activation of bacterial response regulators: the role of the cognate histidine kinase beyond phosphorylation.
MBio, 5, 2014
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4LDZ
 | | Crystal structure of the full-length response regulator DesR in the active state | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Trajtenberg, F, Larrieux, N, Buschiazzo, A. | | Deposit date: | 2013-06-25 | | Release date: | 2014-07-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Allosteric activation of bacterial response regulators: the role of the cognate histidine kinase beyond phosphorylation.
MBio, 5, 2014
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6EXO
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | Authors: | Dietzel, U, Kisker, C. | | Deposit date: | 2017-11-08 | | Release date: | 2018-04-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6EZX
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1 | | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | | Deposit date: | 2017-11-16 | | Release date: | 2018-04-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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1B5A
 | | RAT FERROCYTOCHROME B5 A CONFORMATION, NMR, 1 STRUCTURE | | Descriptor: | FERROCYTOCHROME B5, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Dangi, B, Sarma, S, Yan, C, Banville, D, Guiles, R.D. | | Deposit date: | 1998-04-06 | | Release date: | 1998-06-17 | | Last modified: | 2024-04-10 | | Method: | SOLUTION NMR | | Cite: | The origin of differences in the physical properties of the equilibrium forms of cytochrome b5 revealed through high-resolution NMR structures and backbone dynamic analyses.
Biochemistry, 37, 1998
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1B5B
 | | RAT FERROCYTOCHROME B5 B CONFORMATION, NMR, 1 STRUCTURE | | Descriptor: | FERROCYTOCHROME B5, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Dangi, B, Sarma, S, Yan, C, Banville, D, Guiles, R.D. | | Deposit date: | 1998-04-06 | | Release date: | 1998-06-17 | | Last modified: | 2024-04-10 | | Method: | SOLUTION NMR | | Cite: | The origin of differences in the physical properties of the equilibrium forms of cytochrome b5 revealed through high-resolution NMR structures and backbone dynamic analyses.
Biochemistry, 37, 1998
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1D5Z
 | | X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH PEPTIDOMIMETIC AND SEB | | Descriptor: | PROTEIN (ENTEROTOXIN TYPE B), PROTEIN (HLA CLASS II HISTOCOMPATIBILITY ANTIGEN), PROTEIN (PEPTIDOMIMETIC INHIBITOR) | | Authors: | Swain, A, Crowther, R, Kammlott, U. | | Deposit date: | 1999-10-12 | | Release date: | 2000-06-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Peptide and peptide mimetic inhibitors of antigen presentation by HLA-DR class II MHC molecules. Design, structure-activity relationships, and X-ray crystal structures.
J.Med.Chem., 43, 2000
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1D6E
 | | CRYSTAL STRUCTURE OF HLA-DR4 COMPLEX WITH PEPTIDOMIMETIC AND SEB | | Descriptor: | ENTEROTOXIN TYPE B, HLA CLASS II HISTOCOMPATIBILITY ANTIGEN, PEPTIDOMIMETIC INHIBITOR | | Authors: | Swain, A, Crowther, R, Kammlott, U. | | Deposit date: | 1999-10-13 | | Release date: | 2000-06-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Peptide and peptide mimetic inhibitors of antigen presentation by HLA-DR class II MHC molecules. Design, structure-activity relationships, and X-ray crystal structures.
J.Med.Chem., 43, 2000
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1D5M
 | | X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH PEPTIDE AND SEB | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ENTEROTOXIN TYPE B, HLA CLASS II HISTOCOMPATIBILITY ANTIGEN, ... | | Authors: | Swain, A.L, Crowther, R, Kammlott, U. | | Deposit date: | 1999-10-07 | | Release date: | 2000-06-28 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Peptide and peptide mimetic inhibitors of antigen presentation by HLA-DR class II MHC molecules. Design, structure-activity relationships, and X-ray crystal structures.
J.Med.Chem., 43, 2000
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1D5X
 | | X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH DIPEPTIDE MIMETIC AND SEB | | Descriptor: | DIPEPTIDE MIMETIC INHIBITOR, ENTEROTOXIN TYPE B, HLA CLASS II HISTOCOMPATIBILITY ANTIGEN | | Authors: | Swain, A, Crowther, R, Kammlott, U. | | Deposit date: | 1999-10-12 | | Release date: | 2000-06-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Peptide and peptide mimetic inhibitors of antigen presentation by HLA-DR class II MHC molecules. Design, structure-activity relationships, and X-ray crystal structures.
J.Med.Chem., 43, 2000
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5EJV
 | | RORy in complex with T090131718 and Coactivator peptide EBI96 | | Descriptor: | EBI96 Coactivator Peptide, N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear receptor ROR-gamma | | Authors: | Marcotte, D.M. | | Deposit date: | 2015-11-02 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Discovery of biaryls as ROR gamma inverse agonists by using structure-based design.
Bioorg.Med.Chem.Lett., 26, 2016
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2X2B
 | | Crystal structure of malonyl-ACP (acyl carrier protein) from Bacillus subtilis | | Descriptor: | 3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid, ACYL CARRIER PROTEIN, PLATINUM (II) ION | | Authors: | Bellinzoni, M, Martinez, M.A, DeMendoza, D, Alzari, P.M. | | Deposit date: | 2010-01-12 | | Release date: | 2010-03-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | A Novel Role of Malonyl-Acp in Lipid Homeostasis.
Biochemistry, 49, 2010
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5ETH
 | | RORy in complex with inverse agonist 3. | | Descriptor: | 1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide, Nuclear receptor ROR-gamma | | Authors: | Marcotte, D.M. | | Deposit date: | 2015-11-17 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.803 Å) | | Cite: | Discovery of biaryls as ROR gamma inverse agonists by using structure-based design.
Bioorg.Med.Chem.Lett., 26, 2016
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6EX8
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | Descriptor: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | Authors: | Dietzel, U, Kisker, C. | | Deposit date: | 2017-11-07 | | Release date: | 2018-04-11 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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9BHK
 | | MerTK in complex with small molecule inhibitor 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide | | Descriptor: | 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, CHLORIDE ION, Tyrosine-protein kinase Mer | | Authors: | Jakob, C.G, Gurbani, D, Qiu, W. | | Deposit date: | 2024-04-20 | | Release date: | 2024-10-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.106 Å) | | Cite: | Discovery of Potent Azetidine-Benzoxazole MerTK Inhibitors with In Vivo Target Engagement.
J.Med.Chem., 67, 2024
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6EXQ
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | Descriptor: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | Authors: | Dietzel, U, Kisker, C. | | Deposit date: | 2017-11-08 | | Release date: | 2018-04-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6F06
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | Descriptor: | (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, CHLORIDE ION, Cathepsin L1, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2017-11-17 | | Release date: | 2018-04-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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7RWE
 | | Crystal structure of CDK2 liganded with compound GPHR787 | | Descriptor: | 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-08-19 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7RXO
 | | Crystal structure of CDK2 liganded with compound WN333 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-08-23 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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4ZJW
 | | RORgamma in complex with inverse agonist 16 | | Descriptor: | 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide, Nuclear receptor ROR-gamma | | Authors: | Marcotte, D.J. | | Deposit date: | 2015-04-29 | | Release date: | 2015-06-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 25, 2015
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7S4T
 | | Crystal structure of CDK2 liganded with compound EF2252 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-09 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7S7A
 | | Crystal structure of CDK2 liganded with compound EF3019 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-15 | | Release date: | 2022-09-28 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7S85
 | | Crystal structure of CDK2 liganded with compound WN316 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-09-17 | | Release date: | 2022-09-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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