8U5L
 
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6AJV
 | | Crystal structure of BRD4 in complex with isoliquiritigenin and DMSO (Cocktail No. 3) | | Descriptor: | 2',4,4'-TRIHYDROXYCHALCONE, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | | Authors: | Yokoyama, T, Matsumoto, K, Nabeshima, Y, Mizuguchi, M. | | Deposit date: | 2018-08-28 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Febs J., 286, 2019
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6AB8
 | | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with ZLys | | Descriptor: | (2S)-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic acid, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Yanagisawa, T, Kuratani, M, Yokoyama, S. | | Deposit date: | 2018-07-20 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.753 Å) | | Cite: | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Cell Chem Biol, 26, 2019
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6ACC
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6AEG
 | | Crystal structure of xCas9 in complex with sgRNA and target DNA (GAT PAM) | | Descriptor: | DNA (25-MER), DNA (5'-D(*AP*AP*AP*GP*AP*TP*TP*AP*TP*TP*G)-3'), DNA nuclease, ... | | Authors: | Guo, M, Ren, K, Zhu, Y, Huang, Z. | | Deposit date: | 2018-08-04 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | Structural insights into a high fidelity variant of SpCas9.
Cell Res., 29, 2019
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6ACD
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6AJX
 | | Crystal structure of BRD4 in complex with isoliquiritigenin in the absence of DMSO | | Descriptor: | 2',4,4'-TRIHYDROXYCHALCONE, Bromodomain-containing protein 4, SODIUM ION | | Authors: | Yokoyama, T, Matsumoto, K, Nabeshima, Y, Mizuguchi, M. | | Deposit date: | 2018-08-28 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.887 Å) | | Cite: | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Febs J., 286, 2019
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6ZGZ
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6AJY
 | | Crystal structure of BRD4 in complex with 2',4'-dihydroxy-2-methoxychalcone | | Descriptor: | 2',4'-dihydroxy-2-methoxychalcone, Bromodomain-containing protein 4, SODIUM ION | | Authors: | Yokoyama, T, Matsumoto, K, Nabeshima, Y, Mizuguchi, M. | | Deposit date: | 2018-08-28 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Febs J., 286, 2019
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6YTD
 | | CLK1 V324A mutant bound with benzothiazole Tg003 (Cpd 2) | | Descriptor: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6AB2
 | | Crystal structure of Methanosarcina mazei PylRS(Y306A/Y384F) complexed with oClZLys | | Descriptor: | (2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid, 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Yanagisawa, T, Kuratani, M, Yokoyama, S. | | Deposit date: | 2018-07-19 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Basis for Genetic-Code Expansion with Bulky Lysine Derivatives by an Engineered Pyrrolysyl-tRNA Synthetase.
Cell Chem Biol, 26, 2019
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6AL6
 | | Crystal structure HpiC1 in P42 space group | | Descriptor: | 12-epi-hapalindole C/U synthase, CALCIUM ION | | Authors: | Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2017-08-07 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.088 Å) | | Cite: | Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
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6YTI
 | | CLK1 bound with ETH1610 (Cpd 17) | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6AM3
 | | Regulator of G protein signaling (RGS) 17 in complex with Ca2+ | | Descriptor: | CALCIUM ION, Regulator of G-protein signaling 17, TETRAETHYLENE GLYCOL, ... | | Authors: | Sieng, M, Lyon, A.M. | | Deposit date: | 2017-08-09 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | High-resolution structure of RGS17 suggests a role for Ca2+in promoting the GTPase-activating protein activity by RZ subfamily members.
J.Biol.Chem., 294, 2019
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6AJ8
 | | Crystal structure of Trypanosoma brucei glycosomal isocitrate dehydrogenase in complex with NADP+, alpha-ketoglutarate and ca2+ | | Descriptor: | 2-OXOGLUTARIC ACID, CALCIUM ION, Isocitrate dehydrogenase [NADP], ... | | Authors: | Wang, X, Inaoka, D.K, Shiba, T, Balogun, E.O, Ziebart, N, Allman, S, Watanabe, Y, Nozaki, T, Boshart, M, Bringaud, F, Harada, S, Kita, K. | | Deposit date: | 2018-08-27 | | Release date: | 2019-08-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Biochemical characterization of a novel Trypanosoma brucei glycosomal isocitrate dehydrogenase with dual coenzyme specificity (NADP+/NAD+)
To Be Published
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6ACR
 | | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 | | Descriptor: | Activin receptor type-1, N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine, SULFATE ION | | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | | Deposit date: | 2018-07-27 | | Release date: | 2019-03-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H).
Chem. Pharm. Bull., 67, 2019
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6AJZ
 | | Joint nentron and X-ray structure of BRD4 in complex with colchicin | | Descriptor: | Bromodomain-containing protein 4, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide, SODIUM ION | | Authors: | Yokoyama, T, Ostermann, A, Schrader, T.E, Nabeshima, Y, Mizuguchi, M. | | Deposit date: | 2018-08-28 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-27 | | Method: | NEUTRON DIFFRACTION (1.301 Å), X-RAY DIFFRACTION | | Cite: | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Febs J., 286, 2019
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6ZGY
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | (2,5-dimethylphenyl) pyridine-4-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6AEB
 | | Crystal structure of xCas9 in complex with sgRNA and target DNA (AAG PAM) | | Descriptor: | DNA (25-MER), DNA (5'-D(*AP*AP*AP*AP*AP*GP*TP*AP*TP*TP*G)-3'), DNA Nuclease, ... | | Authors: | Guo, M, Ren, K, Zhu, Y, Huang, Z. | | Deposit date: | 2018-08-04 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.004 Å) | | Cite: | Structural insights into a high fidelity variant of SpCas9.
Cell Res., 29, 2019
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6AID
 | | Structural insights into the unique polylactate degrading mechanism of Thermobifida alba cutinase | | Descriptor: | CALCIUM ION, Esterase, LACTIC ACID, ... | | Authors: | Kitadokoro, K, Kakara, M, Matsui, S, Osokoshi, R, Thumarat, U, Kawai, F, Kamitani, S. | | Deposit date: | 2018-08-22 | | Release date: | 2019-02-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural insights into the unique polylactate-degrading mechanism of Thermobifida alba cutinase.
Febs J., 286, 2019
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6AL8
 | | Crystal structure HpiC1 Y101F/F138S | | Descriptor: | 1,2-ETHANEDIOL, 12-epi-hapalindole C/U synthase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H. | | Deposit date: | 2017-08-07 | | Release date: | 2018-03-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.641 Å) | | Cite: | Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis.
Nat. Chem. Biol., 14, 2018
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6AIT
 | | Crystal structure of E. coli BepA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-barrel assembly-enhancing protease, ZINC ION | | Authors: | Umar, M.S.M, Tanaka, Y, Kamikubo, H, Tsukazaki, T. | | Deposit date: | 2018-08-24 | | Release date: | 2018-12-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.598 Å) | | Cite: | Structural Basis for the Function of the beta-Barrel Assembly-Enhancing Protease BepA.
J. Mol. Biol., 431, 2019
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6AJW
 | | Crystal structure of BRD4 in complex with DMSO (Cocktail No. 4) | | Descriptor: | Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, SODIUM ION | | Authors: | Yokoyama, T, Matsumoto, K, Nabeshima, Y, Mizuguchi, M. | | Deposit date: | 2018-08-28 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4.
Febs J., 286, 2019
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6ZGW
 | | Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | | Descriptor: | (4-chlorophenyl)methyl pyridine-3-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6AKM
 | | Crystal structure of SLMAP-SIKE1 complex | | Descriptor: | GLYCEROL, Sarcolemmal membrane-associated protein, Suppressor of IKBKE 1 | | Authors: | Ma, J, Chen, M, Zhou, Z.C. | | Deposit date: | 2018-09-02 | | Release date: | 2019-01-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Architecture, substructures, and dynamic assembly of STRIPAK complexes in Hippo signaling.
Cell Discov, 5, 2019
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