8H87
 
 | | Cryo-EM structure of the potassium-selective channelrhodopsin HcKCR2 in lipid nanodisc | | Descriptor: | (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, HcKCR2, PALMITIC ACID, ... | | Authors: | Tajima, S, Kim, Y, Yamashita, K, Fukuda, M, Deisseroth, K, Kato, H.E. | | Deposit date: | 2022-10-21 | | Release date: | 2023-09-06 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.53 Å) | | Cite: | Structural basis for ion selectivity in potassium-selective channelrhodopsins.
Cell, 186, 2023
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8H86
 | | Cryo-EM structure of the potassium-selective channelrhodopsin HcKCR1 in lipid nanodisc | | Descriptor: | (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, HcKCR1, PALMITIC ACID, ... | | Authors: | Tajima, S, Kim, Y, Yamashita, K, Fukuda, M, Deisseroth, K, Kato, H.E. | | Deposit date: | 2022-10-21 | | Release date: | 2023-09-06 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (2.56 Å) | | Cite: | Structural basis for ion selectivity in potassium-selective channelrhodopsins.
Cell, 186, 2023
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8H85
 | | Trans-3/4-proline-hydroxylase H11 with 3-hydroxyl-proline | | Descriptor: | 3-HYDROXYPROLINE, Phytanoyl-CoA dioxygenase | | Authors: | Gong, W.M, Hu, X.Y. | | Deposit date: | 2022-10-21 | | Release date: | 2023-04-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Structures of L-proline trans-hydroxylase reveal the catalytic specificity and provide deeper insight into AKG-dependent hydroxylation.
Acta Crystallogr D Struct Biol, 79, 2023
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8H82
 | | Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (E166V) in complex with protease inhibitor Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-21 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H81
 | | Trans-3/4-proline-hydroxylase H11 with 4-Hydroxyl-proline | | Descriptor: | 4-HYDROXYPROLINE, Phytanoyl-CoA dioxygenase | | Authors: | Gong, W.M, Hu, X.Y. | | Deposit date: | 2022-10-21 | | Release date: | 2023-04-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structures of L-proline trans-hydroxylase reveal the catalytic specificity and provide deeper insight into AKG-dependent hydroxylation.
Acta Crystallogr D Struct Biol, 79, 2023
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8H7Z
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8H7Y
 | | Trans-3/4-proline-hydroxylase H11 with AKG and L-proline | | Descriptor: | 2-OXOGLUTARIC ACID, FE (III) ION, PROLINE, ... | | Authors: | Gong, W.M, Hu, X.Y. | | Deposit date: | 2022-10-21 | | Release date: | 2023-04-19 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structures of L-proline trans-hydroxylase reveal the catalytic specificity and provide deeper insight into AKG-dependent hydroxylation.
Acta Crystallogr D Struct Biol, 79, 2023
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8H7X
 | | Crystal structure of EGFR T790M/C797S mutant in complex with brigatinib | | Descriptor: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, Epidermal growth factor receptor | | Authors: | Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2022-10-21 | | Release date: | 2023-10-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.404 Å) | | Cite: | A macrocyclic kinase inhibitor overcomes triple resistant mutations in EGFR-positive lung cancer.
NPJ Precis Oncol, 8, 2024
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8H7W
 | | Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (S144A) in complex with protease inhibitor Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-21 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H7V
 | | Trans-3/4-proline-hydroxylase H11 with AKG | | Descriptor: | 2-OXOGLUTARIC ACID, FE (III) ION, Phytanoyl-CoA dioxygenase | | Authors: | Gong, W.M, Hu, X.Y. | | Deposit date: | 2022-10-21 | | Release date: | 2023-04-19 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structures of L-proline trans-hydroxylase reveal the catalytic specificity and provide deeper insight into AKG-dependent hydroxylation.
Acta Crystallogr D Struct Biol, 79, 2023
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8H7T
 | | Trans-3/4-proline-hydroxylase H11 apo structure | | Descriptor: | CHLORIDE ION, Phytanoyl-CoA dioxygenase | | Authors: | Gong, W.M, Hu, X.Y. | | Deposit date: | 2022-10-21 | | Release date: | 2023-04-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structures of L-proline trans-hydroxylase reveal the catalytic specificity and provide deeper insight into AKG-dependent hydroxylation.
Acta Crystallogr D Struct Biol, 79, 2023
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8H7P
 | | Crystal structure of aqualigase bound with Suc-AAPF | | Descriptor: | 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, CALCIUM ION, Subtilisin, ... | | Authors: | Li, H, Ma, M.Z, Zhang, L.J, Dai, L, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2022-10-20 | | Release date: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal structure of aqualigase bound with Suc-AAPF
To Be Published
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8H7O
 | | Crystal structure of aqualigase | | Descriptor: | CALCIUM ION, ISOPROPYL ALCOHOL, Subtilisin | | Authors: | Li, H, Ma, M.Z, Zhang, L.J, Dai, L, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2022-10-20 | | Release date: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of aqualigase
To Be Published
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8H7L
 | | Cryo-EM Structure of SARS-CoV-2 BA.2 Spike protein in complex with BA7535 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BA7535 fab heavt chain, ... | | Authors: | Liu, Z, Yan, A, Gao, Y. | | Deposit date: | 2022-10-20 | | Release date: | 2023-08-30 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (2.44 Å) | | Cite: | Identification of a highly conserved neutralizing epitope within the RBD region of diverse SARS-CoV-2 variants.
Nat Commun, 15, 2024
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8H7H
 | | The crystal structure of human abl1 kinase domain in complex with abl1-A-EBA | | Descriptor: | 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide, Tyrosine-protein kinase ABL1 | | Authors: | Zhu, C.J, Zhang, Z.M. | | Deposit date: | 2022-10-20 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.27789712 Å) | | Cite: | 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases.
J.Am.Chem.Soc., 2023
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8H7F
 | | The crystal structure of human abl1 kinase domain in complex with abl1-B-EBA | | Descriptor: | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea, Tyrosine-protein kinase ABL1 | | Authors: | Zhu, C.J, Zhang, Z.M. | | Deposit date: | 2022-10-20 | | Release date: | 2023-03-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.45013428 Å) | | Cite: | 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases.
J.Am.Chem.Soc., 2023
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8H7E
 | | Crystal structure of a de novo enzyme, ferric enterobactin esterase Syn-F4 (K4T) at 2.0 angstrom resolution | | Descriptor: | ACETATE ION, De novo ferric enterobactin esterase Syn-F4 | | Authors: | Kurihara, K, Umezawa, K, Donnelly, A.E, Hecht, M.H, Arai, R. | | Deposit date: | 2022-10-19 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure and activity of a de novo enzyme, ferric enterobactin esterase Syn-F4.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8H7D
 | | Crystal structure of a de novo enzyme, ferric enterobactin esterase Syn-F4 (K4T) | | Descriptor: | ACETATE ION, De novo ferric enterobactin esterase Syn-F4 | | Authors: | Kurihara, K, Umezawa, K, Donnelly, A.E, Hecht, M.H, Arai, R. | | Deposit date: | 2022-10-19 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure and activity of a de novo enzyme, ferric enterobactin esterase Syn-F4.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8H7C
 | | Crystal structure of a de novo enzyme, ferric enterobactin esterase Syn-F4 (K4T) - Pt derivative | | Descriptor: | ACETATE ION, CHLORIDE ION, De novo ferric enterobactin esterase Syn-F4, ... | | Authors: | Kurihara, K, Umezawa, K, Donnelly, A.E, Hecht, M.H, Arai, R. | | Deposit date: | 2022-10-19 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure and activity of a de novo enzyme, ferric enterobactin esterase Syn-F4.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8H7B
 | | The crystal structure of human mcl1 kinase domain in complex with MCL1-M-EBA | | Descriptor: | 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhu, C.J, Zhang, Z.M. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.46408451 Å) | | Cite: | 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases.
J.Am.Chem.Soc., 2023
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8H79
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8H72
 | | Class I sesquiterpene synthase DbPROS (complex) | | Descriptor: | Delta(6)-protoilludene synthase K435DRAFT_659367, MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium | | Authors: | Lou, T.T, Ma, M. | | Deposit date: | 2022-10-18 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis.
J.Am.Chem.Soc., 2023
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8H6U
 | | Class I sesquiterpene synthase BCBOT2 (complex) | | Descriptor: | MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, PYROPHOSPHATE 2-, ... | | Authors: | Lou, T.T, Ma, M. | | Deposit date: | 2022-10-18 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis.
J.Am.Chem.Soc., 2023
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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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8H6S
 | | Structure of acyltransferase VinK in complex with the loading acyl carrier protein of vicenistatin PKS | | Descriptor: | MAGNESIUM ION, Malonyl-CoA-[acyl-carrier-protein] transacylase, N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | Authors: | Kawada, K, Miyanaga, A, Chisuga, T, Kudo, F, Eguchi, T. | | Deposit date: | 2022-10-18 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Basis of Transient Interactions of Acyltransferase VinK with the Loading Acyl Carrier Protein of the Vicenistatin Modular Polyketide Synthase.
Biochemistry, 62, 2023
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