9GAW
 
 | | High-resolution structure of the Anaphase-promoting complex/cyclosome (APC/C) bound to co-activator Cdh1 | | Descriptor: | Anaphase-promoting complex subunit 1, Anaphase-promoting complex subunit 10, Anaphase-promoting complex subunit 11, ... | | Authors: | Hoefler, A, Yu, J, Chang, L, Zhang, Z, Yang, J, Boland, A, Barford, D. | | Deposit date: | 2024-07-29 | | Release date: | 2024-08-14 | | Last modified: | 2024-09-11 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | High-resolution structure of the Anaphase-promoting complex (APC/C) bound to co-activator Cdh1
To Be Published
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9EML
 | | SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and m7GpppA (Cap0-analog)/m7GpppAm (Cap1-analog) | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D, Kiene, A. | | Deposit date: | 2024-03-08 | | Release date: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development
To Be Published
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9EMJ
 | | SARS-CoV-2 methyltransferase nsp10-16 in complex with Toyocamycin and m7GpppA (Cap0-analog) | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D, Kiene, A. | | Deposit date: | 2024-03-08 | | Release date: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development
To Be Published
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9BKJ
 | | Cholecystokinin 1 receptor (CCK1R) Y140A mutant, Gq chimera (mGsqi) complex | | Descriptor: | AMINO GROUP, Cholecystokinin receptor type A, Cholecystokinin-8, ... | | Authors: | Cary, B.P, Harikumar, K.G, Zhao, P, Desai, A.J, Mobbs, J.M, Toufaily, C, Furness, S.G.B, Christopoulos, A, Belousoff, M.J, Wootten, D, Sexton, P.M, Miller, L.J. | | Deposit date: | 2024-04-29 | | Release date: | 2024-05-22 | | Last modified: | 2024-08-14 | | Method: | ELECTRON MICROSCOPY (2.59 Å) | | Cite: | Cholesterol-dependent dynamic changes in the conformation of the type 1 cholecystokinin receptor affect ligand binding and G protein coupling.
Plos Biol., 22, 2024
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9B3Q
 | | The structure of the human cardiac F-actin mutant A331P | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha cardiac muscle 1, ... | | Authors: | Doran, M.H, Sousa, D, Rynkiewicz, M.J, Lehman, W, Cammarato, A. | | Deposit date: | 2024-03-20 | | Release date: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure of human cardiac actin
To Be Published
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5IM6
 | | Crystal structure of designed two-component self-assembling icosahedral cage I32-28 | | Descriptor: | Designed self-assembling icosahedral cage I32-28 dimeric subunit, Designed self-assembling icosahedral cage I32-28 trimeric subunit | | Authors: | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | | Deposit date: | 2016-03-05 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (5.588 Å) | | Cite: | Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
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5IM4
 | | Crystal structure of designed two-component self-assembling icosahedral cage I52-32 | | Descriptor: | 6,7-dimethyl-8-ribityllumazine synthase, Phosphotransferase system, mannose/fructose-specific component IIA | | Authors: | Liu, Y.A, Cascio, D, Sawaya, M.R, Bale, J.B, Collazo, M.J, Thomas, C, Sheffler, W, King, N.P, Baker, D, Yeates, T.O. | | Deposit date: | 2016-03-05 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
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6X3Y
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-21 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6X4N
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24) | | Descriptor: | (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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5F2P
 | | Crystal structure of the BRD9 bromodomain in complex with compound 3. | | Descriptor: | 2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one, BRD9 | | Authors: | Nar, H, Fiegen, D, Zoephel, A, Bader, G. | | Deposit date: | 2015-12-02 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
J.Med.Chem., 59, 2016
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8ACT
 | | structure of the human beta-cardiac myosin folded-back off state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Myosin light chain 3, ... | | Authors: | Grinzato, A, Kandiah, E, Robert-Paganin, J, Auguin, D, Kikuti, C, Nandwani, N, Moussaoui, D, Pathak, D, Ruppel, K.M, Spudich, J.A, Houdusse, A. | | Deposit date: | 2022-07-06 | | Release date: | 2023-06-07 | | Last modified: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Cryo-EM structure of the folded-back state of human beta-cardiac myosin.
Nat Commun, 14, 2023
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6X1Z
 | | Mre11 dimer in complex with small molecule modulator PFMJ | | Descriptor: | (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ... | | Authors: | Arvai, A.S, Moiani, D, Tainer, J.A. | | Deposit date: | 2020-05-19 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment- and structure-based drug discovery for developing therapeutic agents targeting the DNA Damage Response.
Prog.Biophys.Mol.Biol., 163, 2021
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6X3R
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-21 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6X4P
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28) | | Descriptor: | (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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8OFB
 | | Crystal Structure of T. maritima reverse gyrase with a minimal latch, hexagonal form | | Descriptor: | CHLORIDE ION, HEXAETHYLENE GLYCOL, Reverse gyrase, ... | | Authors: | Klostermeier, D, Rasche, R, Mhaindarkar, V, Kummel, D, Rudolph, M.G. | | Deposit date: | 2023-03-15 | | Release date: | 2023-04-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure of reverse gyrase with a minimal latch that supports ATP-dependent positive supercoiling without specific interactions with the topoisomerase domain.
Acta Crystallogr D Struct Biol, 79, 2023
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6X4M
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3) | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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5FWQ
 | | Apo structure of human Leukotriene A4 hydrolase | | Descriptor: | ACETATE ION, HUMAN LEUKOTRIENE A4 HYDROLASE, IMIDAZOLE, ... | | Authors: | Wittmann, S.K, Kalinowsky, L, Kramer, J, Bloecher, R, Steinhilber, D, Pogoryelov, D, Proschak, E, Heering, J. | | Deposit date: | 2016-02-19 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.047 Å) | | Cite: | Thermodynamic properties of leukotriene A4hydrolase inhibitors.
Bioorg.Med.Chem., 24, 2016
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6X4Q
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33) | | Descriptor: | (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6X1Y
 | | Mre11 dimer in complex with small molecule modulator PFMI | | Descriptor: | (5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclease SbcCD subunit D | | Authors: | Arvai, A.S, Moiani, D, Tainer, J.A. | | Deposit date: | 2020-05-19 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fragment- and structure-based drug discovery for developing therapeutic agents targeting the DNA Damage Response.
Prog.Biophys.Mol.Biol., 163, 2021
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6X0P
 | | Ash1L SET domain Q2265A mutant in complex with AS-5 | | Descriptor: | 3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide, Histone-lysine N-methyltransferase ASH1L, S-ADENOSYLMETHIONINE, ... | | Authors: | Rogawski, D.S, Li, H, Borkin, D, Cierpicki, T, Grembecka, J. | | Deposit date: | 2020-05-17 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity.
Nat Commun, 12, 2021
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6YVA
 | | PLpro-C111S with mISG15 | | Descriptor: | Replicase polyprotein 1a, Ubiquitin-like protein ISG15, ZINC ION | | Authors: | Shin, D, Dikic, I. | | Deposit date: | 2020-04-28 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Papain-like protease regulates SARS-CoV-2 viral spread and innate immunity.
Nature, 587, 2020
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8UR5
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8UR7
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8GLT
 | | Backbone model of de novo-designed chlorophyll-binding nanocage O32-15 | | Descriptor: | C2-chlorophyll-comp_O32-15_ctermHis, polyalanine model, C3-comp_O32-15 | | Authors: | Redler, R.L, Ennist, N.M, Wang, S, Baker, D, Ekiert, D.C, Bhabha, G. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (6.5 Å) | | Cite: | De novo design of proteins housing excitonically coupled chlorophyll special pairs.
Nat.Chem.Biol., 20, 2024
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8GK7
 | | MsbA bound to cerastecin C | | Descriptor: | 2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid, Lipid A export ATP-binding/permease protein MsbA, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Chen, Y, Klein, D. | | Deposit date: | 2023-03-17 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | Cerastecins inhibit membrane lipooligosaccharide transport in drug-resistant Acinetobacter baumannii.
Nat Microbiol, 9, 2024
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