9HDO
 
 | | The Human LINE-1 ORF2p target-primed reverse transcription complex | | Descriptor: | 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE, LINE-1 retrotransposable element ORF2 protein, MAGNESIUM ION, ... | | Authors: | Ghanim, G.E, Hu, H, Nguyen, T.H.D. | | Deposit date: | 2024-11-12 | | Release date: | 2025-03-12 | | Last modified: | 2025-05-07 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural mechanism of LINE-1 target-primed reverse transcription.
Science, 388, 2025
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9HDR
 | | Human LINE-1 ORF2p target-primed reverse transcription complex with EN domain resolved | | Descriptor: | 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE, LINE-1 retrotransposable element ORF2 protein, MAGNESIUM ION, ... | | Authors: | Ghanim, G.E, Hu, H, Nguyen, T.H.D. | | Deposit date: | 2024-11-12 | | Release date: | 2025-03-12 | | Last modified: | 2025-05-07 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural mechanism of LINE-1 target-primed reverse transcription.
Science, 388, 2025
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9HDP
 | | The Human LINE-1 ORF2p target-primed reverse transcription complex with the fingers domain in a closed conformation | | Descriptor: | 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE, LINE-1 retrotransposable element ORF2 protein, MAGNESIUM ION, ... | | Authors: | Ghanim, G.E, Hu, H, Nguyen, T.H.D. | | Deposit date: | 2024-11-12 | | Release date: | 2025-03-12 | | Last modified: | 2025-05-07 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structural mechanism of LINE-1 target-primed reverse transcription.
Science, 388, 2025
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9HDQ
 | | The Human LINE-1 ORF2p target-primed reverse transcription complex with the fingers domain in an open conformation | | Descriptor: | LINE-1 retrotransposable element ORF2 protein, Target DNA strand 1, Target DNA strand 2, ... | | Authors: | Ghanim, G.E, Hu, H, Nguyen, T.H.D. | | Deposit date: | 2024-11-12 | | Release date: | 2025-03-12 | | Last modified: | 2025-05-07 | | Method: | ELECTRON MICROSCOPY (2.45 Å) | | Cite: | Structural mechanism of LINE-1 target-primed reverse transcription.
Science, 388, 2025
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6UUI
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3VAP
 | | Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity | | Descriptor: | 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium, Aurora kinase A | | Authors: | Voss, M.E, Rainka, M.P, Fleming, M, Peterson, L.H, Belanger, D.B, Siddiqui, M.A, Hruza, A, Voigt, J, Basso, A.D, Gray, K. | | Deposit date: | 2011-12-29 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Synthesis and SAR studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off-target kinase selectivity.
Bioorg.Med.Chem.Lett., 22, 2012
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3VQA
 | | HIV-1 IN core domain in complex with 1-benzothiophen-6-amine 1,1-dioxide | | Descriptor: | 1-benzothiophen-6-amine 1,1-dioxide, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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8X62
 | | crystal structure of human Mcl-1 kinase domain in complex with RM1 | | Descriptor: | 1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhang, Z.M, Wang, L. | | Deposit date: | 2023-11-20 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2.80339456 Å) | | Cite: | crystal structure of human Mcl-1 kinase domain in complex with RM1
To Be Published
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7VRA
 | | The crystal structure of EGFR T790M/C797S with the inhibitor HC5476 | | Descriptor: | 25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane, Epidermal growth factor receptor | | Authors: | Zhu, S.J. | | Deposit date: | 2021-10-22 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations.
J.Med.Chem., 65, 2022
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6UUL
 | | Crystal structure of broad and potent HIV-1 neutralizing antibody 438-D5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, D5 Fab Heavy Chain, ... | | Authors: | Kumar, S, Wilson, I.A. | | Deposit date: | 2019-10-30 | | Release date: | 2020-09-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | A V H 1-69 antibody lineage from an infected Chinese donor potently neutralizes HIV-1 by targeting the V3 glycan supersite.
Sci Adv, 6, 2020
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7W2G
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7W2H
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7W2D
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7W2F
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7VHY
 | | Crystal structure of EP300 HAT domain in complex with compound (+)-3 | | Descriptor: | Histone acetyltransferase p300, ZINC ION, [(6R)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone | | Authors: | Takahashi, M, Hanzawa, H. | | Deposit date: | 2021-09-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring.
Bioorg.Med.Chem.Lett., 66, 2022
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7VHZ
 | | Crystal structure of EP300 HAT domain in complex with compound 7 | | Descriptor: | (2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide, Histone acetyltransferase p300, ZINC ION | | Authors: | Takahashi, M, Hanzawa, H. | | Deposit date: | 2021-09-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring.
Bioorg.Med.Chem.Lett., 66, 2022
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7VRE
 | | The crystal structure of EGFR T790M/C797S with the inhibitor HCD2892 | | Descriptor: | 5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine, Epidermal growth factor receptor | | Authors: | Zhu, S.J. | | Deposit date: | 2021-10-22 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.507 Å) | | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations.
J.Med.Chem., 65, 2022
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4UFN
 | | Laboratory evolved variant R-C1B1 of potato epoxide hydrolase StEH1 | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, EPOXIDE HYDROLASE | | Authors: | Carlsson, A.J, Bauer, P, Nilsson, M, Dobritzsch, D, Kamerlin, S.C.L, Widersten, M. | | Deposit date: | 2015-03-17 | | Release date: | 2016-04-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational Diversity and Enantioconvergence in Potato Epoxide Hydrolase 1.
Org.Biomol.Chem., 14, 2016
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6CM9
 | | Structure of the cargo bound AP-1:Arf1:tetherin-Nef closed trimer monomeric subunit | | Descriptor: | ADP-ribosylation factor 1, AP-1 complex subunit beta-1, AP-1 complex subunit gamma-1, ... | | Authors: | Morris, K.L, Buffalo, C.Z, Ren, X, Hurley, J.H. | | Deposit date: | 2018-03-03 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.73 Å) | | Cite: | HIV-1 Nefs Are Cargo-Sensitive AP-1 Trimerization Switches in Tetherin Downregulation.
Cell, 174, 2018
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6CRI
 | | Structure of the cargo bound AP-1:Arf1:tetherin-Nef stable closed trimer | | Descriptor: | ADP-ribosylation factor 1, AP-1 complex subunit beta-1, AP-1 complex subunit gamma-1, ... | | Authors: | Morris, K.L, Buffalo, C.Z, Hurley, J.H. | | Deposit date: | 2018-03-18 | | Release date: | 2018-08-01 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (6.8 Å) | | Cite: | HIV-1 Nefs Are Cargo-Sensitive AP-1 Trimerization Switches in Tetherin Downregulation.
Cell, 174, 2018
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7W2C
 | | The closed conformation of the sigma-1 receptor from Xenopus laevis complexed with PRE084 | | Descriptor: | 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate, GOLD ION, Sigma non-opioid intracellular receptor 1, ... | | Authors: | Meng, F, Sun, Z, Zhou, X. | | Deposit date: | 2021-11-23 | | Release date: | 2022-03-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.335 Å) | | Cite: | An open-like conformation of the sigma-1 receptor reveals its ligand entry pathway.
Nat Commun, 13, 2022
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7VOR
 | | The structure of dimeric photosynthetic RC-LH1 supercomplex in Class-1 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, ... | | Authors: | Cao, P, Li, M, Liu, L.N. | | Deposit date: | 2021-10-14 | | Release date: | 2022-04-27 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Structural basis for the assembly and quinone transport mechanisms of the dimeric photosynthetic RC-LH1 supercomplex.
Nat Commun, 13, 2022
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6J4K
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6VIF
 | | Human LRH-1 ligand-binding domain bound to agonist cpd 15 and fragment of coregulator TIF-2 | | Descriptor: | N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Cato, M.L, Ortlund, E.A. | | Deposit date: | 2020-01-13 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Development of a new class of liver receptor homolog-1 (LRH-1) agonists by photoredox conjugate addition.
Bioorg.Med.Chem.Lett., 30, 2020
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7VUN
 | | Design, modification, evaluation and cocrystal studies of novel phthalimides regulating PD-1/PD-L1 interaction | | Descriptor: | (2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid, Programmed cell death 1 ligand 1 | | Authors: | Cheng, Y, Sun, C.L, Chen, M.R, Yang, P, Xiao, Y.B. | | Deposit date: | 2021-11-03 | | Release date: | 2022-09-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | Novel phthalimides regulating PD-1/PD-L1 interaction as potential immunotherapy agents.
Acta Pharm Sin B, 12, 2022
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