6USY
 
 | | COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | | Descriptor: | 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain | | Authors: | Weihofen, W.A, Clark, K, Nunes, S. | | Deposit date: | 2019-10-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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8DGX
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8DGU
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8DGV
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8DGW
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7B27
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6VIZ
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6VIW
 | | BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.429 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6VIY
 | | BRD2_Bromodomain2 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 2 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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6VIX
 | | BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.116 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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4CZT
 | | Crystal structure of the kinase domain of CIPK23 | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CBL-INTERACTING SERINE/THREONINE-PROTEIN KINASE 23, SULFATE ION | | Authors: | Chaves-Sanjuan, A, Sanchez-Barrena, M.J, Albert, A. | | Deposit date: | 2014-04-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Basis of the Regulatory Mechanism of the Plant Cipk Family of Protein Kinases Controlling Ion Homeostasis and Abiotic Stress
Proc.Natl.Acad.Sci.USA, 111, 2014
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4CZU
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4D28
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6EW9
 | | CRYSTAL STRUCTURE OF DEGS STRESS SENSOR PROTEASE IN COMPLEX WITH ACTIVATING DNRLGLVYQF PEPTIDE | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, DNRLGLVYQF PEPTIDE, ... | | Authors: | Vetter, I.R, Porfetye, A.T, Stege, P. | | Deposit date: | 2017-11-03 | | Release date: | 2018-04-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of Noncatalytic Lysine Residues from Allosteric Circuits via Covalent Probes.
ACS Chem. Biol., 13, 2018
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5KJ2
 | | The novel p300/CBP inhibitor A-485 uncovers a unique mechanism of action to target AR in castrate resistant prostate cancer | | Descriptor: | Histone acetyltransferase p300, N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide, SODIUM ION | | Authors: | Jakob, C.G, Qiu, W, Edalji, R.P, Sun, C. | | Deposit date: | 2016-06-17 | | Release date: | 2017-09-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of a selective catalytic p300/CBP inhibitor that targets lineage-specific tumours.
Nature, 550, 2017
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7OFQ
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7OC8
 | | Trichoderma reesei Cel7A E212Q mutant in complex with pNPL | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | | Authors: | Haataja, T, Sandgren, M, Stahlberg, J. | | Deposit date: | 2021-04-26 | | Release date: | 2022-03-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation.
Febs J., 290, 2023
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7NYT
 | | Trichoderma reesei Cel7A E212Q mutant in complex with lactose. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | | Authors: | Haataja, T, Sandgren, M, Stahlberg, J. | | Deposit date: | 2021-03-23 | | Release date: | 2022-03-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation.
Febs J., 290, 2023
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6GEV
 | | Mineralocorticoid receptor in complex with (s)-13 | | Descriptor: | 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one, GLYCEROL, Mineralocorticoid receptor, ... | | Authors: | Edman, K, Aagaard, A, Tangefjord, S. | | Deposit date: | 2018-04-27 | | Release date: | 2019-01-09 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
J.Med.Chem., 62, 2019
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6GG8
 | | Mineralocorticoid receptor in complex with (s)-13 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Mineralocorticoid receptor, Nuclear receptor coactivator 1, ... | | Authors: | Edman, K, Aagaard, A, Tangefjord, S. | | Deposit date: | 2018-05-03 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
J.Med.Chem., 62, 2019
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6GGG
 | | Mineralocorticoid receptor in complex with (s)-13 | | Descriptor: | 2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide, CHLORIDE ION, Mineralocorticoid receptor, ... | | Authors: | Edman, K, Aagaard, A, Tangefjord, S. | | Deposit date: | 2018-05-03 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
J.Med.Chem., 62, 2019
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5O5D
 | | Cellobiohydrolase Cel7A from T. atroviride | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Borisova, A.S, Stahlberg, J, Hansson, H. | | Deposit date: | 2017-06-01 | | Release date: | 2018-01-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Correlation of structure, function and protein dynamics in GH7 cellobiohydrolases from Trichoderma atroviride, T. reesei and T. harzianum.
Biotechnol Biofuels, 11, 2018
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8U5L
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5O59
 | | Cellobiohydrolase Cel7A from T. atroviride | | Descriptor: | 1-thio-beta-D-glucopyranose, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Borisova, A.S, Stahlberg, J, Hansson, H. | | Deposit date: | 2017-06-01 | | Release date: | 2018-01-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Correlation of structure, function and protein dynamics in GH7 cellobiohydrolases from Trichoderma atroviride, T. reesei and T. harzianum.
Biotechnol Biofuels, 11, 2018
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6RWF
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