5I83
 
 | | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-02-18 | | Release date: | 2016-04-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637).
Acs Med.Chem.Lett., 7, 2016
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5I1Q
 | | Second bromodomain of TAF1 bound to a pyrrolopyridone compound | | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Tang, Y, Poy, F, Bellon, S.F. | | Deposit date: | 2016-01-09 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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4X7H
 | | Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide inhibitor | | Descriptor: | Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide, SULFATE ION | | Authors: | Shaffer, P.L, Bellon, S.F, Long, A.M, Chen, H. | | Deposit date: | 2014-12-09 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 58, 2015
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8E0W
 | | Crystal structure of mouse APCDD1 in P1 space group | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | Authors: | Hsieh, F.L, Chang, T.H, Gabelli, S.B, Nathans, J. | | Deposit date: | 2022-08-09 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure of WNT inhibitor adenomatosis polyposis coli down-regulated 1 (APCDD1), a cell-surface lipid-binding protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8E0R
 | | Crystal structure of mouse APCDD1 in P21 space group | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Protein APCDD1 | | Authors: | Hsieh, F.L, Chang, T.H, Gabelli, S.B, Nathans, J. | | Deposit date: | 2022-08-09 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of WNT inhibitor adenomatosis polyposis coli down-regulated 1 (APCDD1), a cell-surface lipid-binding protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7JUK
 | | Crystal structure of PTEN with a tetra-phosphorylated tail (4p-crPTEN-13sp-T2, SDTTDSDPENEG) | | Descriptor: | PHOSPHATE ION, Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN | | Authors: | Dempsey, D, Phan, K, Cole, P, Gabelli, S.B. | | Deposit date: | 2020-08-19 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | The structural basis of PTEN regulation by multi-site phosphorylation.
Nat.Struct.Mol.Biol., 28, 2021
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6WBJ
 | | High resolution crystal structure of mRECK(CC4) in fusion with engineered MBP | | Descriptor: | GLYCEROL, Maltodextrin-binding protein,Reversion-inducing cysteine-rich protein with Kazal motifs fusion, SULFATE ION, ... | | Authors: | Chang, T.H, Hsieh, F.L, Gabelli, S.B, Nathans, J. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Structure of the RECK CC domain, an evolutionary anomaly.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7KU0
 | | Data clustering and dynamics of chymotrypsinogen cluster 138 (yellow) structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7KU2
 | | Data clustering and dynamics of chymotrypsinogen clulster 140 (structure) | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.185 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7KU1
 | | Data clustering and dynamics of chymotrypsinogen cluster 139 (green) structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7KU3
 | | Data clustering and dynamics of chymotrypsinogen cluster 141 (cyan) structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7KTZ
 | | Data clustering and dynamics of chymotrypsinogen cluster 131 (purple) structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7KTY
 | | Data clustering and dynamics of chymotrypsinogen average structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Shi, W, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7JVX
 | | Crystal structure of PTEN (aa 7-353 followed by spacer TGGGSGGTGGGSGGTGGGCY ligated to peptide pSDpTpTDpSDPENEPFDED) | | Descriptor: | PHOSPHATE ION, Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN | | Authors: | Dempsey, D, Phan, K, Cole, P, Gabelli, S.B. | | Deposit date: | 2020-08-24 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The structural basis of PTEN regulation by multi-site phosphorylation.
Nat.Struct.Mol.Biol., 28, 2021
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7JUL
 | | Crystal structure of non phosphorylated PTEN (n-crPTEN-13sp-T1, SDTTDSDPENEG) | | Descriptor: | Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN | | Authors: | Dempsey, D, Phan, K, Cole, P, Gabelli, S.B. | | Deposit date: | 2020-08-20 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | The structural basis of PTEN regulation by multi-site phosphorylation.
Nat.Struct.Mol.Biol., 28, 2021
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4Z1S
 | | Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold | | Descriptor: | 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine, Bromodomain-containing protein 4 | | Authors: | Setser, J.W, Poy, F, Tang, Y, Bellon, S.F. | | Deposit date: | 2015-03-27 | | Release date: | 2015-04-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains.
Acs Med.Chem.Lett., 7, 2016
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5I8U
 | | Crystal Structure of the RV1700 (MT ADPRASE) E142Q mutant | | Descriptor: | ADP-ribose pyrophosphatase, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Thirawatananond, P, Kang, L.-W, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2016-02-19 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Kinetic and mutational studies of the adenosine diphosphate ribose hydrolase from Mycobacterium tuberculosis.
J. Bioenerg. Biomembr., 48, 2016
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8FBY
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8FCF
 | | Crystal structure of PLVAP CC1 in I212121 space group | | Descriptor: | Plasmalemma vesicle-associated protein | | Authors: | Chang, T.H, Hsieh, F.L, Gu, X, Kavran, J, Gabelli, S.B, Nathans, J. | | Deposit date: | 2022-12-01 | | Release date: | 2023-03-22 | | Last modified: | 2023-04-12 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural insights into plasmalemma vesicle-associated protein (PLVAP): Implications for vascular endothelial diaphragms and fenestrae.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5HLS
 | | Crystal structure of the first bromodomain of human BRD4 bound to CPI-0610 | | Descriptor: | Bromodomain-containing protein 4, CPI-0610 | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-01-15 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.182 Å) | | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials.
J.Med.Chem., 59, 2016
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7TAB
 | | G-925 bound to the SMARCA4 (BRG1) Bromodomain | | Descriptor: | 2-(6-amino-5-phenylpyridazin-3-yl)phenol, Isoform 4 of Transcription activator BRG1 | | Authors: | Tang, Y, Poy, F, Taylor, A.M, Cochran, A.G, Bellon, S.F. | | Deposit date: | 2021-12-20 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | GNE-064: A Potent, Selective, and Orally Bioavailable Chemical Probe for the Bromodomains of SMARCA2 and SMARCA4 and the Fifth Bromodomain of PBRM1.
J.Med.Chem., 65, 2022
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7TD9
 | | G-059 bound to the SMARCA4 (BRG1) Bromodomain | | Descriptor: | 4-phenyl-5H-pyridazino[4,3-b]indol-3-amine, Isoform 4 of Transcription activator BRG1 | | Authors: | Tang, Y, Poy, F, Taylor, A.M, Cochran, A.G, Bellon, S.F. | | Deposit date: | 2021-12-30 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | GNE-064: A Potent, Selective, and Orally Bioavailable Chemical Probe for the Bromodomains of SMARCA2 and SMARCA4 and the Fifth Bromodomain of PBRM1.
J.Med.Chem., 65, 2022
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5HM0
 | | Crystal structure of the first bromodomain of human BRD4 bound to benzoisoxazoloazepine 3 | | Descriptor: | 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine, Bromodomain-containing protein 4 | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-01-15 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.395 Å) | | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials.
J.Med.Chem., 59, 2016
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8STL
 | | Crystal Structure of Nanobody PIK3_Nb16 against wild-type PI3Kalpha | | Descriptor: | Nanobody PIK3_Nb16, SULFATE ION | | Authors: | Nwafor, J.N, Srinivasan, L, Chen, Z, Gabelli, S.B, Iheanacho, A, Alzogaray, V, Klinke, S. | | Deposit date: | 2023-05-10 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of isoform specific nanobodies for Class I PI3Ks
To be published
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4Z1Q
 | | Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold | | Descriptor: | 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine, Bromodomain-containing protein 4 | | Authors: | Setser, J.W, Poy, F, Tang, Y, Bellon, S.F. | | Deposit date: | 2015-03-27 | | Release date: | 2015-04-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.399 Å) | | Cite: | Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains.
Acs Med.Chem.Lett., 7, 2016
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