6ZW8
 
 | | Isopenicillin N synthase in complex with Cd and ACV. | | Descriptor: | CADMIUM ION, GLYCEROL, Isopenicillin N synthase, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-07-27 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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7A4X
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A3X
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-18 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7ADN
 | | apo tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant | | Descriptor: | FORMIC ACID, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | | Deposit date: | 2020-09-15 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A6D
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol | | Descriptor: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-25 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7OZE
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6OQX
 | | Human Liver Receptor Homolog-1 bound to the agonist 5N and a fragment of the Tif2 coregulator | | Descriptor: | (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Mays, S.G, Ortlund, E.A. | | Deposit date: | 2019-04-29 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.004 Å) | | Cite: | Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
J.Med.Chem., 62, 2019
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6OR1
 | | Human LRH-1 bound to the agonist 2N and a fragment of the Tif2 coregulator | | Descriptor: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | Mays, S.G, Ortlund, E.A. | | Deposit date: | 2019-04-29 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
J.Med.Chem., 62, 2019
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7A4K
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-19 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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6OS1
 | | Structure of synthetic nanobody-stabilized angiotensin II type 1 receptor bound to TRV023 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHOLESTEROL, Nanobody Nb.AT110i1_le, ... | | Authors: | Wingler, L.M, Staus, D.P, Skiba, M.A, McMahon, C, Kleinhenz, A.L.W, Lefkowitz, R.J, Kruse, A.C. | | Deposit date: | 2019-05-01 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.794 Å) | | Cite: | Angiotensin and biased analogs induce structurally distinct active conformations within a GPCR.
Science, 367, 2020
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7A0B
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane | | Descriptor: | (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-07 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7P92
 | | TmHydABC- T. maritima bifurcating hydrogenase with bridge domain up | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, Fe-hydrogenase, ... | | Authors: | Furlan, C, Chongdar, N, Gupta, P, Lubitz, W, Ogata, H, Blaza, J.N, Birrell, J.A. | | Deposit date: | 2021-07-23 | | Release date: | 2022-09-14 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structural insight on the mechanism of an electron-bifurcating [FeFe] hydrogenase.
Elife, 11, 2022
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6ZUI
 | | Crystal structure of the Cys-Ser mutant of the cpYFP-based biosensor for hypochlorous acid | | Descriptor: | HTH-type transcriptional repressor NemR,Green fluorescent protein,Green fluorescent protein,HTH-type transcriptional repressor NemR | | Authors: | Tossounian, M.A, Van Molle, I, Messens, J. | | Deposit date: | 2020-07-23 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.200082 Å) | | Cite: | Hypocrates is a genetically encoded fluorescent biosensor for (pseudo)hypohalous acids and their derivatives.
Nat Commun, 13, 2022
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6O9T
 | | KirBac3.1 mutant at a resolution of 4.1 Angstroms | | Descriptor: | 2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione, Inward rectifier potassium channel Kirbac3.1, POTASSIUM ION | | Authors: | Gulbis, J.M, Black, K.A, Miller, D.M. | | Deposit date: | 2019-03-15 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (4.01 Å) | | Cite: | A constricted opening in Kir channels does not impede potassium conduction.
Nat Commun, 11, 2020
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6OG7
 | | 70S termination complex with RF2 bound to the UGA codon. Non-rotated ribosome with RF2 bound (Structure II) | | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Svidritskiy, E, Demo, G, Loveland, A.B, Xu, C, Korostelev, A.A. | | Deposit date: | 2019-04-01 | | Release date: | 2019-09-25 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Extensive ribosome and RF2 rearrangements during translation termination.
Elife, 8, 2019
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7A5T
 | | Crystal structure of A55E mutant of BlaC from Mycobacterium tuberculosis | | Descriptor: | Beta-lactamase, GLYCEROL, PHOSPHATE ION | | Authors: | Chikunova, A, Ahmad, M.U, Perrakis, A, Ubbink, M. | | Deposit date: | 2020-08-21 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The G132S Mutation Enhances the Resistance of Mycobacterium tuberculosis beta-Lactamase against Sulbactam.
Biochemistry, 60, 2021
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7A71
 | | Structure of G132S BlaC from Mycobacterium tuberculosis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase, GLYCEROL, ... | | Authors: | Chikunova, A, Ahmad, M.U, Perrakis, A, Ubbink, M. | | Deposit date: | 2020-08-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The G132S Mutation Enhances the Resistance of Mycobacterium tuberculosis beta-Lactamase against Sulbactam.
Biochemistry, 60, 2021
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6O5Z
 | | Crystal Structure of the human MLKL pseudokinase domain bound to compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea, Mixed lineage kinase domain-like protein | | Authors: | Cowan, A.D, Murphy, J.M, Pierotti, C.L, Lessene, G.L, Czabotar, P.E. | | Deposit date: | 2019-03-04 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.285 Å) | | Cite: | Potent Inhibition of Necroptosis by Simultaneously Targeting Multiple Effectors of the Pathway.
Acs Chem.Biol., 15, 2020
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7OWV
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7OXL
 | | Crystal structure of human Spermine Oxidase | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, FAD-MDL72527 adduct, ... | | Authors: | Impagliazzo, A, Johannsson, S, Thomsen, M, Krapp, S. | | Deposit date: | 2021-06-22 | | Release date: | 2022-07-13 | | Last modified: | 2022-08-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human spermine oxidase in complex with a highly selective allosteric inhibitor.
Commun Biol, 5, 2022
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6OS2
 | | Structure of synthetic nanobody-stabilized angiotensin II type 1 receptor bound to TRV026 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | | Authors: | Wingler, L.M, Staus, D.P, Skiba, M.A, McMahon, C, Kleinhenz, A.L.W, Lefkowitz, R.J, Kruse, A.C. | | Deposit date: | 2019-05-01 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Angiotensin and biased analogs induce structurally distinct active conformations within a GPCR.
Science, 367, 2020
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8B4K
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6OTV
 | | Crystal structure of putative isomerase EC2056 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Chang, C, Evdokimova, E, Savchenko, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-05-03 | | Release date: | 2019-05-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of putative isomerase EC2056
To Be Published
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6OAC
 | | PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine] bound to the PI3Ka catalytic subunit p110alpha | | Descriptor: | 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Burke, J.E, McPhail, J.A. | | Deposit date: | 2019-03-15 | | Release date: | 2019-06-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | (S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine (PQR530), a Potent, Orally Bioavailable, and Brain-Penetrable Dual Inhibitor of Class I PI3K and mTOR Kinase.
J.Med.Chem., 62, 2019
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7PB2
 | | Crystal structure of JDI TCR in complex with HLA-A*11:01 bound to KRAS G12D peptide (VVVGADGVGK) | | Descriptor: | Beta-2-microglobulin, KRAS G12D peptide (VVVGADGVGK), MHC class I antigen, ... | | Authors: | Coles, C.H, Karuppiah, V, Robinson, R.A. | | Deposit date: | 2021-07-30 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Therapeutic high affinity T cell receptor targeting a KRASG12D cancer neoantigen
Nat Commun, 13, 2022
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