7AW3
 
 | | MerTK kinase domain with type 1 inhibitor from a DNA-encoded library | | Descriptor: | 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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7AW1
 | | MerTK kinase domain in complex with a type 2 inhibitor | | Descriptor: | N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
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8QAY
 | | Medicago truncatula HISN5 (IGPD) in complex with MN, FMT, ACT, CIT, EDO, SO4 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CITRIC ACID, ... | | Authors: | Witek, W, Ruszkowski, M. | | Deposit date: | 2023-08-23 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeting imidazole-glycerol phosphate dehydratase in plants: novel approach for structural and functional studies, and inhibitor blueprinting.
Front Plant Sci, 15, 2024
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2ND3
 | | Solution structure of the de novo mini protein gEEH_04 | | Descriptor: | De novo mini protein EEH_04 | | Authors: | Pulavarti, S.V, Bahl, C.D, Gilmore, J.M, Eletsky, A, Buchko, G.W, Baker, D, Szyperski, T. | | Deposit date: | 2016-04-22 | | Release date: | 2016-09-21 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Accurate de novo design of hyperstable constrained peptides.
Nature, 538, 2016
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5MD0
 | | The structure of the mature HIV-1 CA hexameric lattice with curvature parameters: tilt=5, twist=6 | | Descriptor: | Capsid protein p24 | | Authors: | Mattei, S, Glass, B, Hagen, W.J.H, Kraeusslich, H.-G, Briggs, J.A.G. | | Deposit date: | 2016-11-10 | | Release date: | 2016-12-28 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (8.4 Å) | | Cite: | The structure and flexibility of conical HIV-1 capsids determined within intact virions.
Science, 354, 2016
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5MDF
 | | The structure of the mature HIV-1 CA hexameric lattice with curvature parameters: tilt=23, twist=-6 | | Descriptor: | Gag protein | | Authors: | Mattei, S, Glass, B, Hagen, W.J.H, Kraeusslich, H.-G, Briggs, J.A.G. | | Deposit date: | 2016-11-10 | | Release date: | 2017-01-18 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (8.5 Å) | | Cite: | The structure and flexibility of conical HIV-1 capsids determined within intact virions.
Science, 354, 2016
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3JR6
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8QAC
 | | X-ray crystal structure of a de novo designed antiparallel coiled-coil 8-helix bundle with 4 heptad repeats, antiparallel 8-helix bundle-GLIA | | Descriptor: | antiparallel 8-helix bundle-GLIA | | Authors: | Albanese, K.I, Dawson, W.M, Petrenas, R, Woolfson, D.N. | | Deposit date: | 2023-08-22 | | Release date: | 2024-07-03 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rationally seeded computational protein design of ɑ-helical barrels.
Nat.Chem.Biol., 20, 2024
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8IWH
 | | Structure and characteristics of a photosystem II supercomplex containing monomeric LHCX and dimeric FCPII antennae from the diatom Thalassiosira pseudonana | | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol, (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol, (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'- yl acetate, ... | | Authors: | Feng, Y, Li, Z.H, Wang, W.D, Shen, J.R. | | Deposit date: | 2023-03-30 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | Structure of a diatom photosystem II supercomplex containing a member of Lhcx family and dimeric FCPII.
Sci Adv, 9, 2023
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5FV7
 | | Human Fen1 in complex with an N-hydroxyurea compound | | Descriptor: | 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione, FLAP ENDONUCLEASE 1, MAGNESIUM ION | | Authors: | Exell, J.C, Thompson, M.J, Finger, L.D, Shaw, S.K, Abbott, W.M, McWhirter, C, Debreczeni, J.E, Jones, C.D, Nissink, J.W.M, Ward, T.A, Sioberg, C.W.L, Molina, D.M, Durant, S.T, Grasby, J.A. | | Deposit date: | 2016-02-03 | | Release date: | 2016-08-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Cellular Active N-Hydroxyurea Fen1 Inhibitors Block Substrate Entry to the Active Site
Nat.Chem.Biol., 12, 2016
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8JFM
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6AXM
 | | F95Y Epi-isozizaene synthase | | Descriptor: | Epi-isozizaene synthase, MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, ... | | Authors: | Blank, P.N, Barrow, G.H, Christianson, D.W. | | Deposit date: | 2017-09-07 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Substitution of Aromatic Residues with Polar Residues in the Active Site Pocket of epi-Isozizaene Synthase Leads to the Generation of New Cyclic Sesquiterpenes.
Biochemistry, 56, 2017
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7AKJ
 | | Structure of the SARS-CoV spike glycoprotein in complex with the 47D11 neutralizing antibody Fab fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ... | | Authors: | Fedry, J, Hurdiss, D.L, Wang, C, Li, W, Obal, G, Drulyte, I, Howes, S.C, van Kuppeveld, F.J.M, Foerster, F, Bosch, B.J. | | Deposit date: | 2020-10-01 | | Release date: | 2021-05-19 | | Last modified: | 2021-06-16 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural insights into the cross-neutralization of SARS-CoV and SARS-CoV-2 by the human monoclonal antibody 47D11.
Sci Adv, 7, 2021
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7AKD
 | | Structure of the SARS-CoV-2 spike glycoprotein in complex with the 47D11 neutralizing antibody Fab fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 47D11 neutralizing antibody heavy chain, ... | | Authors: | Fedry, J, Hurdiss, D.L, Wang, C, Li, W, Obal, G, Drulyte, I, Howes, S.C, van Kuppeveld, F.J.M, Foerster, F, Bosch, B.J. | | Deposit date: | 2020-09-30 | | Release date: | 2021-05-19 | | Last modified: | 2021-06-16 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural insights into the cross-neutralization of SARS-CoV and SARS-CoV-2 by the human monoclonal antibody 47D11.
Sci Adv, 7, 2021
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5CPA
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8FBQ
 | | Crystal structure of Plasmodium vivax glycylpeptide N-tetradecanoyltransferase (N-myristoyltransferase, NMT) bound to myristoyl-CoA and inhibitor 12b | | Descriptor: | 1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine, ACETATE ION, CHLORIDE ION, ... | | Authors: | Fenwick, M.K, Staker, B.L, Lovell, S.W, Phan, I.Q, Early, J, Myler, P.J, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2022-11-29 | | Release date: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification of potent and selective N-myristoyltransferase inhibitors of Plasmodium vivax liver stage hypnozoites and schizonts.
Nat Commun, 14, 2023
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8JBH
 | | Substance P bound to active human neurokinin 3 receptor in complex with Gq | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein Gq subunit alpha (G324), ... | | Authors: | Sun, W.J, Yang, F, Zhang, H.H, Yuan, Q.N, Yin, W.C, Shi, P, Eric, X, Tian, C.L. | | Deposit date: | 2023-05-08 | | Release date: | 2024-02-07 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural insights into neurokinin 3 receptor activation by endogenous and analogue peptide agonists.
Cell Discov, 9, 2023
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8JBG
 | | Neurokinin B bound to active human neurokinin 3 receptor in complex with Gq | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein Gq (G324), ... | | Authors: | Sun, W.J, Yang, F, Zhang, H.H, Yuan, Q.N, Yin, W.C, Shi, P, Eric, X, Tian, C.L. | | Deposit date: | 2023-05-08 | | Release date: | 2024-02-07 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural insights into neurokinin 3 receptor activation by endogenous and analogue peptide agonists.
Cell Discov, 9, 2023
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8A4V
 | | Crystal structure of human cathepsin L with covalently bound E-64 | | Descriptor: | Cathepsin L, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-06-13 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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7ARA
 | | Rhinovirus A2 2A protease in complex with zVAM.fmk | | Descriptor: | (phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate, (phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate, 2A protease, ... | | Authors: | Deutschmann-Olek, K.M, Skern, T, Bezerra, G.A, Yue, W.W. | | Deposit date: | 2020-10-23 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.243 Å) | | Cite: | Defining substrate selection by rhinoviral 2A proteinase through its crystal structure with the inhibitor zVAM.fmk.
Virology, 562, 2021
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5FNY
 | | Low solvent content crystal form of Zn containing Iron sulfur cluster repair protein YtfE | | Descriptor: | FE (III) ION, IRON-SULFUR CLUSTER REPAIR PROTEIN YTFE, NONAETHYLENE GLYCOL, ... | | Authors: | Lo, F.-C, Hsieh, C.-C, Maestre-Reyna, M, Chen, C.-Y, Ko, T.-P, Horng, Y.-C, Lai, Y.-C, Chiang, Y.-W, Chou, C.-M, Chiang, C.-H, Huang, W.-N, Liaw, W.-F. | | Deposit date: | 2015-11-17 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal Structure of the Repair of Iron Centers Protein Ytfe and its Interaction with No
Chemistry, 22, 2016
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2YI9
 | | Structure of the RNA polymerase VP1 from Infectious Pancreatic Necrosis Virus in complex with magnesium | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Graham, S.C, Sarin, L.P, Bahar, M.W, Myers, R.A, Stuart, D.I, Bamford, D.H, Grimes, J.M. | | Deposit date: | 2011-05-11 | | Release date: | 2011-07-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The N-Terminus of the RNA Polymerase from Infectious Pancreatic Necrosis Virus is the Determinant of Genome Attachment.
Plos Pathog., 7, 2011
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5FNN
 | | Iron and Selenomethionine containing Iron sulfur cluster repair protein YtfE | | Descriptor: | CHLORIDE ION, FE (II) ION, FE (III) ION, ... | | Authors: | Lo, F.-C, Hsieh, C.-C, Maestre-Reyna, M, Chen, C.-Y, Ko, T.-P, Horng, Y.-C, Lai, Y.-C, Chiang, Y.-W, Chou, C.-M, Chiang, C.-H, Huang, W.-N, Liaw, W.-F. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-27 | | Last modified: | 2017-07-12 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Crystal Structure of the Repair of Iron Centers Protein Ytfe and its Interaction with No
Chemistry, 22, 2016
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3J7X
 | | Capsid Expansion Mechanism Of Bacteriophage T7 Revealed By Multi-State Atomic Models Derived From Cryo-EM Reconstructions | | Descriptor: | Major capsid protein 10A | | Authors: | Guo, F, Liu, Z, Fang, P.A, Zhang, Q, Wright, E.T, Wu, W, Zhang, C, Vago, F, Ren, Y, Jakata, J, Chiu, W, Serwer, P, Jiang, W. | | Deposit date: | 2014-08-12 | | Release date: | 2014-10-15 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Capsid expansion mechanism of bacteriophage T7 revealed by multistate atomic models derived from cryo-EM reconstructions.
Proc.Natl.Acad.Sci.USA, 111, 2014
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8CU6
 | | Crystal structure of A2AAR-StaR2-S277-bRIL in complex with a novel A2a antagonist, LJ-4517 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol, Adenosine receptor A2a,Soluble cytochrome b562, ... | | Authors: | Shiriaeva, A, Park, D.-J, Kim, G, Lee, Y, Hou, X, Jarhad, D.B, Kim, G, Yu, J, Hyun, Y.E, Kim, W, Gao, Z.-G, Jacobson, K.A, Han, G.W, Stevens, R.C, Jeong, L.S, Choi, S, Cherezov, V. | | Deposit date: | 2022-05-16 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | GPCR Agonist-to-Antagonist Conversion: Enabling the Design of Nucleoside Functional Switches for the A 2A Adenosine Receptor.
J.Med.Chem., 65, 2022
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