6W9H
 
 | | SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS | | Descriptor: | 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione, Nuclear receptor ROR-gamma, Steroid receptor coactivator 1 fusion | | Authors: | Sack, J.S. | | Deposit date: | 2020-03-23 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.995 Å) | | Cite: | Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists.
Bioorg.Med.Chem.Lett., 30, 2020
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7NR7
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-111 | | Descriptor: | 14-3-3 protein sigma, 4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde, 4-(2-chloranyl-6-methoxy-benzimidazol-1-yl)benzaldehyde, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-03-03 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7U6I
 | | HalB with glycine and succinate | | Descriptor: | GLYCEROL, GLYCINE, Halogenase B, ... | | Authors: | Neugebauer, M.E, Kissman, E.N, Chang, M.C.Y. | | Deposit date: | 2022-03-04 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Biocatalytic control of site-selectivity and chain length-selectivity in radical amino acid halogenases.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6PUC
 | | Structure of human MAIT A-F7 TCR in complex with human MR1-5-OP-RU | | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Awad, W, Rossjohn, J. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
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7O3Q
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-041 | | Descriptor: | 14-3-3 protein sigma, 4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-02 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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5C6G
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7O5O
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-165 | | Descriptor: | 14-3-3 protein sigma, 4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-09 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7O5A
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-158 | | Descriptor: | 14-3-3 protein sigma, 4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde, CHLORIDE ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-08 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7O6G
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-176 | | Descriptor: | 14-3-3 protein sigma, 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-11 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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6NO9
 | | PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | | Descriptor: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Murray, J.M, Noland, C. | | Deposit date: | 2019-01-15 | | Release date: | 2019-02-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.712 Å) | | Cite: | Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma.
J. Med. Chem., 62, 2019
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7O5X
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-173 | | Descriptor: | 14-3-3 protein sigma, 4-(4-methoxypiperidin-1-yl)carbonylbenzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-09 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7O6I
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8DXU
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6WAJ
 | | Crystal structure of the UBL domain of human NLE1 | | Descriptor: | NLE1, UNKNOWN ATOM OR ION | | Authors: | Halabelian, L, Zeng, H, Li, Y, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-25 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the UBL domain of human NLE1
To be Published
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7UXQ
 | | Structure of PDL1 in complex with FP28135, a Helicon Polypeptide | | Descriptor: | 1,2-ETHANEDIOL, FP28135, N,N'-(1,4-phenylene)diacetamide, ... | | Authors: | Li, K, Agarwal, S, Tokareva, O, Thomson, T, Travaline, T, Wahl, S, Verdine, G, McGee, J. | | Deposit date: | 2022-05-05 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8QK2
 | | Structure of K.pneumoniae LpxH in complex with EBL-3339 | | Descriptor: | MANGANESE (II) ION, UDP-2,3-diacylglucosamine hydrolase, ~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2023-09-14 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Antibiotic class with potent in vivo activity targeting lipopolysaccharide synthesis in Gram-negative bacteria.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7UWO
 | | Structure of beta-catenin in complex with FP05874, a Helicon Polypeptide | | Descriptor: | Catenin beta-1, Helicon Polypeptide FP05874, N,N'-(1,4-phenylene)diacetamide | | Authors: | Agarwal, S, Thomson, T, Wahl, S, Ramirez, J, Hriniak, B, Verdine, G, McGee, J. | | Deposit date: | 2022-05-03 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6PUI
 | | Structure of human MAIT A-F7 TCR in complex with human MR1-4'OH-Butyl-5-OP-U | | Descriptor: | 6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Awad, W, Keller, A.N, Rossjohn, J. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
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5C92
 | | Novel fungal alcohol oxidase with catalytic diversity among the AA5 family, in complex with copper | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, COPPER (I) ION, ... | | Authors: | Urresti, S, Yin, D.T, LaFond, M, Derikvand, F, Berrin, G.J, Henrissat, B, Walton, P.H, Brumer, H, Davies, G.J. | | Deposit date: | 2015-06-26 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-function characterization reveals new catalytic diversity in the galactose oxidase and glyoxal oxidase family.
Nat Commun, 6, 2015
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6WAN
 | | Structure of Acinetobacter baumannii Cap4 SAVED/CARF-domain containing receptor with the cyclic trinucleotide 3'3'3'-cAAA | | Descriptor: | Cyclic RNA (R(P*AP*AP*A), SAVED domain-containing protein, SULFATE ION | | Authors: | Lowey, B, Whiteley, A.T, Keszei, A.F.A, Morehouse, B.R, Antine, S.P, Cabrera, V, Schwede, F, Mekalanos, J.J, Shao, S, Lee, A.S.Y, Kranzusch, P.J. | | Deposit date: | 2020-03-25 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | CBASS Immunity Uses CARF-Related Effectors to Sense 3'-5'- and 2'-5'-Linked Cyclic Oligonucleotide Signals and Protect Bacteria from Phage Infection.
Cell, 182, 2020
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7O6O
 | | 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-096 | | Descriptor: | (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate, 14-3-3 protein sigma, CALCIUM ION, ... | | Authors: | Wolter, M, Ottmann, C. | | Deposit date: | 2021-04-11 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-kappa B-Utilizing a Reversible Covalent Tethering Approach.
J.Med.Chem., 64, 2021
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7NRK
 | | 14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1002F1 | | Descriptor: | 14-3-3 protein sigma, 4-(4-methylimidazol-1-yl)benzaldehyde, CALCIUM ION, ... | | Authors: | Wolter, M, Dijck, L.v, Cossar, P.J, Ottmann, C. | | Deposit date: | 2021-03-04 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
J.Am.Chem.Soc., 143, 2021
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6NQ9
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7NTK
 | | PALS1 PDZ1 domain with SARS-CoV-2_E PBM complex | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, Envelope small membrane protein, ... | | Authors: | Javorsky, A, Kvansakul, M. | | Deposit date: | 2021-03-10 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of coronavirus E protein interactions with human PALS1 PDZ domain.
Commun Biol, 4, 2021
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5CO9
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