7SJ6
 
 | | T4 Lysozyme L99A/M102H with 1,2-Azaborine bound | | Descriptor: | 1,2-dihydro-1,2-azaborinine, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ... | | Authors: | Yao, L, Wirth, J. | | Deposit date: | 2021-10-16 | | Release date: | 2022-10-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | T4 Lysozyme L99A/M102H with 1,2-Azaborine bound
to be published
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6ODB
 | | Crystal structure of HDAC8 in complex with compound 3 | | Descriptor: | GLYCEROL, Histone deacetylase 8, N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide, ... | | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | | Deposit date: | 2019-03-26 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
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6ODC
 | | Crystal structure of HDAC8 in complex with compound 30 | | Descriptor: | (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ... | | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | | Deposit date: | 2019-03-26 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
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6ODA
 | | Crystal structure of HDAC8 in complex with compound 2 | | Descriptor: | Histone deacetylase 8, N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide, POTASSIUM ION, ... | | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | | Deposit date: | 2019-03-26 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors
To Be Published
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7JL7
 | | Zebrafish Caspase N213T | | Descriptor: | ASP-GLU-VAL-ASP peptide, Caspase 3, apoptosis-related cysteine protease a | | Authors: | Clark, A.C, Swartz, P.D. | | Deposit date: | 2020-07-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Remodeling hydrogen bond interactions results in relaxed specificity of Caspase-3.
Biosci.Rep., 41, 2021
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7CCF
 | | Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ | | Descriptor: | (3-ethylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Dong, S, Du, L, Li, S.Y, Feng, Y.G. | | Deposit date: | 2020-06-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis for Selective Oxidation of Phosphorylated Ethylphenols by Cytochrome P450 Monooxygenase CreJ.
Appl.Environ.Microbiol., 87, 2021
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8WCJ
 | | Crystal structure of GB3 penta mutation L5V/K10H/T16S/K19E/Y33I | | Descriptor: | Immunoglobulin G-binding protein G | | Authors: | Qin, M.M, Chen, X.X, Zhang, X.Y, Song, X.F, Yao, L.S. | | Deposit date: | 2023-09-12 | | Release date: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Protein Allostery Study in Cells Using NMR Spectroscopy.
Anal.Chem., 96, 2024
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6KG9
 | | Solution structure of CaDoc0917 from Clostridium acetobutylicum | | Descriptor: | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain, CALCIUM ION | | Authors: | Feng, Y, Yao, X. | | Deposit date: | 2019-07-11 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules.
Sci Adv, 6, 2020
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6KGF
 | | Crystal structure of CaDoc0917(R16D)-CaCohA2 complex at pH 8.2 | | Descriptor: | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain, CALCIUM ION, Probably cellulosomal scaffolding protein, ... | | Authors: | Feng, Y, Yao, X. | | Deposit date: | 2019-07-11 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules.
Sci Adv, 6, 2020
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6KGC
 | | Crystal structure of CaDoc0917(R49D)-CaCohA2 complex at pH 5.4 | | Descriptor: | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain, CALCIUM ION, Probably cellulosomal scaffolding protein, ... | | Authors: | Feng, Y, Yao, X. | | Deposit date: | 2019-07-11 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules.
Sci Adv, 6, 2020
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6KGD
 | | Crystal structure of CaDoc0917(R49D)-CaCohA2 complex at pH 8.0 | | Descriptor: | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain, CALCIUM ION, Probably cellulosomal scaffolding protein, ... | | Authors: | Feng, Y, Yao, X. | | Deposit date: | 2019-07-11 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules.
Sci Adv, 6, 2020
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6KGE
 | | Crystal structure of CaDoc0917(R16D)-CaCohA2 complex at pH 5.5 | | Descriptor: | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain, CALCIUM ION, Probably cellulosomal scaffolding protein, ... | | Authors: | Feng, Y, Yao, X. | | Deposit date: | 2019-07-11 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules.
Sci Adv, 6, 2020
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6KG8
 | | Solution structure of CaCohA2 from Clostridium acetobutylicum | | Descriptor: | Probably cellulosomal scaffolding protein, secreted cellulose-binding and cohesin domain | | Authors: | Feng, Y, Yao, X. | | Deposit date: | 2019-07-11 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules.
Sci Adv, 6, 2020
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8H6T
 | | Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor | | Descriptor: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Ren, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
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8H6P
 | | Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor | | Descriptor: | (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Ren, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
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6U4J
 | | Crystal structure of IDH1 R132H mutant in complex with FT-2102 | | Descriptor: | 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile, CHLORIDE ION, CITRATE ANION, ... | | Authors: | Toms, A.V, Lin, J. | | Deposit date: | 2019-08-25 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-Based Design and Identification of FT-2102 (Olutasidenib), a Potent Mutant-Selective IDH1 Inhibitor.
J.Med.Chem., 63, 2020
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6UFY
 | | B. theta Bile Salt Hydrolase | | Descriptor: | Choloylglycine hydrolase | | Authors: | Seegar, T.C.M. | | Deposit date: | 2019-09-25 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Development of a covalent inhibitor of gut bacterial bile salt hydrolases.
Nat.Chem.Biol., 16, 2020
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6M2W
 | | Structure of RyR1 (Ca2+/Caffeine/ATP/CaM1234/CHL) | | Descriptor: | 5-bromanyl-N-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, ... | | Authors: | Ma, R, Haji-Ghassemi, O, Ma, D, Lin, L, Samurkas, A, Van Petegem, F, Yuchi, Z. | | Deposit date: | 2020-03-01 | | Release date: | 2020-09-02 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis for diamide modulation of ryanodine receptor.
Nat.Chem.Biol., 16, 2020
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5GWE
 | | cytochrome P450 CREJ | | Descriptor: | (4-methylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Dong, S, liu, X, Wang, X, Feng, Y. | | Deposit date: | 2016-09-11 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selective oxidation of aliphatic C-H bonds in alkylphenols by a chemomimetic biocatalytic system
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6M4S
 | | Crystal Structure Analysis of the cytochrome P450 CYP-Sb21 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Cytochrome P450 hydroxylase sb21, ... | | Authors: | Li, F.W, Li, S.Y. | | Deposit date: | 2020-03-09 | | Release date: | 2021-02-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided manipulation of the regioselectivity of the cyclosporine A hydroxylase CYP-sb21 from Sebekia benihana .
Synth Syst Biotechnol, 5, 2020
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6O2Z
 | | Crystal structure of IDH1 R132H mutant in complex with compound 32 | | Descriptor: | 6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile, GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Toms, A.V, Lin, J. | | Deposit date: | 2019-02-25 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors.
J.Med.Chem., 62, 2019
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1KOS
 | | SOLUTION NMR STRUCTURE OF AN ANALOG OF THE YEAST TRNA PHE T STEM LOOP CONTAINING RIBOTHYMIDINE AT ITS NATURALLY OCCURRING POSITION | | Descriptor: | 5'-R(*CP*UP*GP*UP*GP*(5MU)P*UP*CP*GP*AP*UP*(CH)P*CP*AP*CP*AP*G)- 3' | | Authors: | Koshlap, K.M, Guenther, R, Sochacka, E, Malkiewicz, A, Agris, P.F. | | Deposit date: | 1999-05-03 | | Release date: | 1999-10-22 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | A distinctive RNA fold: the solution structure of an analogue of the yeast tRNAPhe T Psi C domain.
Biochemistry, 38, 1999
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6O2Y
 | | Crystal structure of IDH1 R132H mutant in complex with compound 24 | | Descriptor: | 4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile, BETA-MERCAPTOETHANOL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | Authors: | Toms, A.V, Lin, J. | | Deposit date: | 2019-02-25 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors.
J.Med.Chem., 62, 2019
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7CF9
 | | Structure of RyR1 (Ca2+/CHL) | | Descriptor: | 5-bromanyl-N-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide, CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ... | | Authors: | Ma, R, Haji-Ghassemi, O, Ma, D, Lin, L, Samurkas, A, Van Petegem, F, Yuchi, Z. | | Deposit date: | 2020-06-24 | | Release date: | 2020-09-02 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Structural basis for diamide modulation of ryanodine receptor.
Nat.Chem.Biol., 16, 2020
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7CPV
 | | Cryo-EM structure of 80S ribosome from mouse testis | | Descriptor: | 40S ribosomal protein S10, 40S ribosomal protein S11, 40S ribosomal protein S13, ... | | Authors: | Huo, Y.G, He, X, Jiang, T, Qin, Y, Guo, X.J, Sha, J.H. | | Deposit date: | 2020-08-08 | | Release date: | 2022-02-02 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.03 Å) | | Cite: | A male germ-cell-specific ribosome controls male fertility.
Nature, 612, 2022
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