5Z5R
 
 | | Nukacin ISK-1 in inactive state | | Descriptor: | Lantibiotic nukacin | | Authors: | Kohda, D, Fujinami, D. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-07-10 | | Method: | SOLUTION NMR | | Cite: | The lantibiotic nukacin ISK-1 exists in an equilibrium between active and inactive lipid-II binding states.
Commun Biol, 1, 2018
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5Z5Q
 | | Nukacin ISK-1 in active state | | Descriptor: | Lantibiotic nukacin | | Authors: | Kohda, D, Fujinami, D. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-07-10 | | Method: | SOLUTION NMR | | Cite: | The lantibiotic nukacin ISK-1 exists in an equilibrium between active and inactive lipid-II binding states.
Commun Biol, 1, 2018
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7Y5X
 | | CryoEM structure of PS2-containing gamma-secretase treated with MRK-560 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Guo, X, Wang, Y, Zhou, J, Jin, C, Wang, J, Jia, B, Jing, D, Yan, C, Lei, J, Zhou, R, Shi, Y. | | Deposit date: | 2022-06-17 | | Release date: | 2022-11-02 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Molecular basis for isoform-selective inhibition of presenilin-1 by MRK-560.
Nat Commun, 13, 2022
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7Y5T
 | | CryoEM structure of PS1-containing gamma-secretase in complex with MRK-560 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Guo, X, Wang, Y, Zhou, J, Jin, C, Wang, J, Jia, B, Jing, D, Yan, C, Lei, J, Zhou, R, Shi, Y. | | Deposit date: | 2022-06-17 | | Release date: | 2022-11-02 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Molecular basis for isoform-selective inhibition of presenilin-1 by MRK-560.
Nat Commun, 13, 2022
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7Y5Z
 | | CryoEM structure of human PS2-containing gamma-secretase | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Guo, X, Wang, Y, Zhou, J, Jin, C, Wang, J, Jia, B, Jing, D, Yan, C, Lei, J, Zhou, R, Shi, Y. | | Deposit date: | 2022-06-18 | | Release date: | 2022-11-02 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Molecular basis for isoform-selective inhibition of presenilin-1 by MRK-560.
Nat Commun, 13, 2022
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8WJL
 | | Cryo-EM structure of 6-subunit Smc5/6 hinge region | | Descriptor: | E3 SUMO-protein ligase MMS21, Structural maintenance of chromosomes protein 5, Structural maintenance of chromosomes protein 6 | | Authors: | Li, Q, Zhang, J, Zhang, X, Cheng, T, Wang, Z, Jin, D, Chen, Z, Wang, L. | | Deposit date: | 2023-09-26 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (6.15 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
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8WJO
 | | Cryo-EM structure of 8-subunit Smc5/6 arm region | | Descriptor: | DNA repair protein KRE29, E3 SUMO-protein ligase MMS21, Structural maintenance of chromosomes protein 5, ... | | Authors: | Li, Q, Zhang, J, Zhang, X, Cheng, T, Wang, Z, Jin, D, Chen, Z, Wang, L. | | Deposit date: | 2023-09-26 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (6.04 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
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8WJN
 | | Cryo-EM structure of 6-subunit Smc5/6 head region | | Descriptor: | Non-structural maintenance of chromosome element 3, Non-structural maintenance of chromosomes element 1, Non-structural maintenance of chromosomes element 4, ... | | Authors: | Li, Q, Zhang, J, Zhang, X, Cheng, T, Wang, Z, Jin, D, Chen, Z, Wang, L. | | Deposit date: | 2023-09-26 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (5.58 Å) | | Cite: | Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
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8JHE
 | | Hyper-thermostable ancestral L-amino acid oxidase 2 (HTAncLAAO2) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Hyper thermostable ancestral L-amino acid oxidase | | Authors: | Kawamura, Y, Ishida, C, Miyata, R, Miyata, A, Hayashi, S, Fujinami, D, Ito, S, Nakano, S. | | Deposit date: | 2023-05-23 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Structural and functional analysis of hyper-thermostable ancestral L-amino acid oxidase that can convert Trp derivatives to D-forms by chemoenzymatic reaction.
Commun Chem, 6, 2023
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7D7E
 | | Structure of PKD1L3-CTD/PKD2L1 in apo state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Polycystic kidney disease 2-like 1 protein, ... | | Authors: | Su, Q, Chen, M, Li, B, Wang, Y, Jing, D, Zhan, X, Yu, Y, Shi, Y. | | Deposit date: | 2020-10-03 | | Release date: | 2021-08-25 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis for Ca 2+ activation of the heteromeric PKD1L3/PKD2L1 channel.
Nat Commun, 12, 2021
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7MSK
 | | ThuS glycosin S-glycosyltransferase | | Descriptor: | Glyco_trans_2-like domain-containing protein, MAGNESIUM ION, URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE | | Authors: | Garg, N, Nair, S.K. | | Deposit date: | 2021-05-11 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structural and mechanistic investigations of protein S-glycosyltransferases.
Cell Chem Biol, 28, 2021
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7MSN
 | | SunS glycosin S-glycosyltransferase | | Descriptor: | SPbeta prophage-derived glycosyltransferase SunS, URIDINE-5'-DIPHOSPHATE-GLUCOSE | | Authors: | Garg, N, Nair, S.K. | | Deposit date: | 2021-05-11 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural and mechanistic investigations of protein S-glycosyltransferases.
Cell Chem Biol, 28, 2021
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7MSP
 | | SunS glycosin S-glycosyltransferase | | Descriptor: | MAGNESIUM ION, SPbeta prophage-derived glycosyltransferase SunS, URIDINE-5'-DIPHOSPHATE-GLUCOSE | | Authors: | Garg, N, Nair, S.K. | | Deposit date: | 2021-05-11 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and mechanistic investigations of protein S-glycosyltransferases.
Cell Chem Biol, 28, 2021
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6V2F
 | | Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207 | | Descriptor: | HIV-1 capsid, N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | | Authors: | Appleby, T.C, Link, J.O, Yant, S.R, Villasenor, A.G, Somoza, J.R, Hu, E.Y, Schroeder, S.D, Cihlar, T. | | Deposit date: | 2019-11-22 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Clinical targeting of HIV capsid protein with a long-acting small molecule.
Nature, 584, 2020
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6NZV
 | | Crystal structure of HCV NS3/4A protease in complex with compound 12 | | Descriptor: | (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ... | | Authors: | Appleby, T.C, Taylor, J.G. | | Deposit date: | 2019-02-14 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®.
Bioorg.Med.Chem.Lett., 29, 2019
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6NZT
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3MEE
 | | HIV-1 Reverse Transcriptase in Complex with TMC278 | | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
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3MEG
 | | HIV-1 K103N Reverse Transcriptase in Complex with TMC278 | | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, SULFATE ION, p51 Reverse transcriptase, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
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3MEC
 | | HIV-1 Reverse Transcriptase in Complex with TMC125 | | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, SULFATE ION, p51 Reverse transcriptase, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
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3MED
 | | HIV-1 K103N Reverse Transcriptase in Complex with TMC125 | | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, CHLORIDE ION, SULFATE ION, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2010-03-31 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Etravirine (TMC125) and Rilpivirine (TMC278): Implications for Drug Design.
J.Med.Chem., 53, 2010
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8KCO
 | | Cryo-EM structure of human gamma-secretase in complex with RO4929097 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Guo, X, Li, H, Kai, U, Yan, C, Lei, J, Zhou, R, Shi, Y. | | Deposit date: | 2023-08-08 | | Release date: | 2024-08-14 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | CryoEM structure of PS1-containing gamma-secretase in complex with MRK-560
To Be Published
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8T4S
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6MOA
 | | C-terminal bromodomain of human BRD2 in complex with 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole inhibitor | | Descriptor: | 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole, Bromodomain-containing protein 2, GLYCEROL | | Authors: | Lansdon, E.B, Newby, Z.E.R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.271 Å) | | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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6MO7
 | | N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-yl)methyl)acetamide inhibitor | | Descriptor: | Bromodomain-containing protein 2, N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide | | Authors: | Lansdon, E.B, Newby, Z.E.R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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6MO9
 | | N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor | | Descriptor: | Bromodomain-containing protein 2, N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide | | Authors: | Lansdon, E.B, Newby, Z.E.R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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