5I7Y
 
 | | BRD9 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide) | | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Bromodomain-containing protein 9 | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-18 | | Release date: | 2016-10-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.4514 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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5HFU
 | | Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine | | Descriptor: | Hexokinase-2, ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide | | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | | Deposit date: | 2016-01-07 | | Release date: | 2016-03-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.923 Å) | | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5I7X
 | | BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | | Descriptor: | Bromodomain-containing protein 9, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-18 | | Release date: | 2016-10-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.1752 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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5I80
 | | BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-18 | | Release date: | 2016-10-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.4501 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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7X4B
 | | Crystal Structure of An Anti-CRISPR Protein | | Descriptor: | Anti-CRISPR protein (AcrIIC1), SULFATE ION | | Authors: | Hu, J, Zhang, S, Gao, J.Y, Liu, X, Liu, J. | | Deposit date: | 2022-03-02 | | Release date: | 2022-10-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | A redox switch regulates the assembly and anti-CRISPR activity of AcrIIC1.
Nat Commun, 13, 2022
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4PDM
 | | Crystal Structure of K+ selective NaK mutant in rubidium | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Potassium channel protein, RUBIDIUM ION | | Authors: | Lam, Y. | | Deposit date: | 2014-04-19 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | High Resolution Structural Views of Rubidium, Cesium and Barium Binding within a Potassium Selective Channel Filter
To Be Published
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4PXQ
 | | Crystal structure of D-glucuronyl C5-epimerase in complex with heparin hexasaccharide | | Descriptor: | 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, D-glucuronyl C5 epimerase B | | Authors: | Ke, J, Qin, Y, Gu, X, Tan, J, Brunzelle, J.S, Xu, H.E, Ding, K. | | Deposit date: | 2014-03-24 | | Release date: | 2015-01-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and Functional Study of d-Glucuronyl C5-epimerase.
J.Biol.Chem., 290, 2015
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3LDC
 | | High resolution open MthK pore structure crystallized in 100 mM K+ | | Descriptor: | Calcium-gated potassium channel mthK, POTASSIUM ION | | Authors: | Ye, S. | | Deposit date: | 2010-01-12 | | Release date: | 2010-08-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Novel insights into K(+) selectivity from high-resolution structures of an open K(+) channel pore.
Nat.Struct.Mol.Biol., 17, 2010
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6L3F
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6L8K
 | | Structure of URT1 in complex with UTP | | Descriptor: | URIDINE 5'-TRIPHOSPHATE, UTP:RNA uridylyltransferase 1 | | Authors: | Lingru, Z. | | Deposit date: | 2019-11-06 | | Release date: | 2020-01-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.999 Å) | | Cite: | Crystal structure of Arabidopsis terminal uridylyl transferase URT1.
Biochem.Biophys.Res.Commun., 524, 2020
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6D80
 | | Cryo-EM structure of the mitochondrial calcium uniporter from N. fischeri bound to saposin | | Descriptor: | CALCIUM ION, Mitochondrial calcium uniporter, Saposin A | | Authors: | Nguyen, N.X, Armache, J.-P, Cheng, Y, Bai, X.C. | | Deposit date: | 2018-04-25 | | Release date: | 2018-07-11 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (5 Å) | | Cite: | Cryo-EM structure of a fungal mitochondrial calcium uniporter.
Nature, 559, 2018
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3LDE
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3LDD
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6WIB
 | | Next generation monomeric IgG4 Fc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin heavy constant gamma 4, ZINC ION | | Authors: | Oganesyan, V.Y, Shan, L, Dall'Acqua, W, van Dyk, N. | | Deposit date: | 2020-04-09 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | In vivo pharmacokinetic enhancement of monomeric Fc and monovalent bispecific designs through structural guidance.
Commun Biol, 4, 2021
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6WMH
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6WNA
 | | Next generation monomeric IgG4 Fc | | Descriptor: | Beta-2-microglobulin, IgG receptor FcRn large subunit p51, Immunoglobulin heavy constant gamma 4, ... | | Authors: | Oganesyan, V.Y, Shan, L, van Dyk, N, Dall'Acqua, W.F. | | Deposit date: | 2020-04-22 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | In vivo pharmacokinetic enhancement of monomeric Fc and monovalent bispecific designs through structural guidance.
Commun Biol, 4, 2021
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6WOL
 | | Next generation monomeric IgG4 Fc bound to neonatal Fc receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, IgG receptor FcRn large subunit p51, ... | | Authors: | Oganesyan, V.Y, Shan, L, van Dyk, N, Dall'Acqua, W.F. | | Deposit date: | 2020-04-24 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | In vivo pharmacokinetic enhancement of monomeric Fc and monovalent bispecific designs through structural guidance.
Commun Biol, 4, 2021
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8X17
 | | Cryo-EM structure of adenosine receptor A3AR bound to CF102 | | Descriptor: | Adenosine receptor A3, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Cai, H, Xu, Y, Xu, H.E. | | Deposit date: | 2023-11-06 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.19 Å) | | Cite: | Cryo-EM structures of adenosine receptor A 3 AR bound to selective agonists.
Nat Commun, 15, 2024
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8X16
 | | Cryo-EM structure of adenosine receptor A3AR bound to CF101 | | Descriptor: | Adenosine receptor A3, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Cai, H, Xu, Y, Xu, H.E. | | Deposit date: | 2023-11-06 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | Cryo-EM structures of adenosine receptor A 3 AR bound to selective agonists.
Nat Commun, 15, 2024
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6Z45
 | | CDK9-Cyclin-T1 complex bound by compound 24 | | Descriptor: | (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cyclin-T1, ... | | Authors: | Ferguson, A, Collie, G.W. | | Deposit date: | 2020-05-22 | | Release date: | 2020-12-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | Discovery of AZD4573, a Potent and Selective Inhibitor of CDK9 That Enables Short Duration of Target Engagement for the Treatment of Hematological Malignancies.
J.Med.Chem., 63, 2020
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5H7V
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6IIK
 | | USP14 catalytic domain with IU1 | | Descriptor: | 1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one, Ubiquitin carboxyl-terminal hydrolase 14 | | Authors: | Mei, Z.Q, Wang, Y.W, He, W, Wang, F. | | Deposit date: | 2018-10-06 | | Release date: | 2018-12-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Small molecule inhibitors reveal allosteric regulation of USP14 via steric blockade.
Cell Res., 28, 2018
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7M7D
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968 | | Descriptor: | (5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Leonard, P.G, Cross, J.B. | | Deposit date: | 2021-03-27 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
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7M63
 | | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099 | | Descriptor: | (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Leonard, P.G, Cross, J.B. | | Deposit date: | 2021-03-25 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme.
J.Med.Chem., 64, 2021
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6IIM
 | | USP14 catalytic domain with IU1-206 | | Descriptor: | 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one, Ubiquitin carboxyl-terminal hydrolase 14 | | Authors: | Mei, Z.Q, Wang, J.W, Wang, F, Wang, Y.W. | | Deposit date: | 2018-10-07 | | Release date: | 2018-12-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Small molecule inhibitors reveal allosteric regulation of USP14 via steric blockade.
Cell Res., 28, 2018
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