8B5Y
 
 | | SHP2 in complex with allosteric imidazopyrazine inhibitor | | Descriptor: | (1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine, FORMIC ACID, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Torrente, E, Petrocchi, A. | | Deposit date: | 2022-09-25 | | Release date: | 2023-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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7P3I
 | | Crystal structure of human CD40/TNFRSF5 in complex with the anti-CD40 DARPin protein | | Descriptor: | Darpin, SODIUM ION, Tumor necrosis factor receptor superfamily member 5 | | Authors: | Malvezzi, F, Mangold, S, Hospodarsch, T, Reichen, C, Iss, C, Lammens, A, Krapp, S, Domke, C. | | Deposit date: | 2021-07-07 | | Release date: | 2022-04-06 | | Last modified: | 2022-05-11 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A Multispecific Anti-CD40 DARPin Construct Induces Tumor-Selective CD40 Activation and Tumor Regression.
Cancer Immunol Res, 10, 2022
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7OP0
 | | Crystal structure of complement C5 in complex with chemically synthesized K92 knob domain. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C5 alpha chain, ... | | Authors: | Macpherson, A, van der Elsen, J.M.H, Schulze, M.E, Birtley, J.R. | | Deposit date: | 2021-05-28 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | The Chemical Synthesis of Knob Domain Antibody Fragments.
Acs Chem.Biol., 16, 2021
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8BDS
 | | Ternary complex between VCB, BRD4-BD1 and PROTAC 48 | | Descriptor: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-20 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BDT
 | | Ternary complex between VCB, BRD4-BD2 and PROTAC 51 | | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.A. | | Deposit date: | 2022-10-20 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BGL
 | | Structure of the dimeric rsCherryRev1.4 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, PAmCherry1 protein, ... | | Authors: | Bui, T.Y.H, Van Meervelt, L. | | Deposit date: | 2022-10-28 | | Release date: | 2023-02-15 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An unusual disulfide-linked dimerization in the fluorescent protein rsCherryRev1.4.
Acta Crystallogr.,Sect.F, 79, 2023
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8BDI
 | | VCB in complex with compound 32 | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.108 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BDM
 | | VCB in complex with compound 26 | | Descriptor: | (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.021 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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7R6X
 | | SARS-CoV-2 spike receptor-binding domain (RBD) in complex with S2E12 Fab, S309 Fab, and S304 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Monoclonal antibody S2E12 Fab heavy chain, ... | | Authors: | Snell, G, Czudnochowski, N, Croll, T.I, Nix, J.C, Corti, D, Cameroni, E, Pinto, D, Beltramello, M. | | Deposit date: | 2021-06-23 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | SARS-CoV-2 RBD antibodies that maximize breadth and resistance to escape.
Nature, 597, 2021
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8BDN
 | | VCB in complex with compound 23 | | Descriptor: | (2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one, Elongin-B, Elongin-C, ... | | Authors: | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | Deposit date: | 2022-10-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BAC
 | | Crystal structure of human heparanase in complex with competitive inhibitor GD05 | | Descriptor: | (3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Armstrong, Z, Davies, G.J. | | Deposit date: | 2022-10-11 | | Release date: | 2023-03-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Synthesis of Uronic Acid 1-Azasugars as Putative Inhibitors of alpha-Iduronidase, beta-Glucuronidase and Heparanase.
Chembiochem, 24, 2023
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8BIG
 | | O-Methyltransferase Plu4895 in complex with SAH | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2022-11-02 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A set of closely related methyltransferases for site-specific tailoring of anthraquinone pigments.
Structure, 31, 2023
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8BLT
 | | Structure of Lactobacillus salivarius (Ls) bile salt hydrolase(BSH) in complex with taurocholate (TCA) | | Descriptor: | Bile salt hydrolase, TAUROCHOLIC ACID | | Authors: | Karlov, D.S, Long, S.L, Zeng, X, Xu, F, Lal, K, Cao, L, Hayoun, K, Lin, J, Joyce, S.A, Tikhonova, I.G. | | Deposit date: | 2022-11-10 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterization of the mechanism of bile salt hydrolase substrate specificity by experimental and computational analyses.
Structure, 31, 2023
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8BF1
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6XJP
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8BLS
 | | Structure of Lactobacillus salivarius (Ls) bile salt hydrolase(BSH) in complex with Glycocholate (GCA) | | Descriptor: | Bile salt hydrolase, GLYCOCHOLIC ACID | | Authors: | Karlov, D.S, Long, S.L, Zeng, X, Xu, F, Lal, K, Cao, L, Hayoun, K, Lin, J, Joyce, S.A, Tikhonova, I.G. | | Deposit date: | 2022-11-10 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterization of the mechanism of bile salt hydrolase substrate specificity by experimental and computational analyses.
Structure, 31, 2023
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8BGT
 | | O-Methyltransferase Plu4890 in complex with SAM | | Descriptor: | GLYCEROL, Methyltransferase Plu4890, S-ADENOSYLMETHIONINE, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2022-10-28 | | Release date: | 2023-03-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A set of closely related methyltransferases for site-specific tailoring of anthraquinone pigments.
Structure, 31, 2023
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8BGY
 | | O-Methyltransferase Plu4890 in complex with SAH and AQ-284a | | Descriptor: | 1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione, CHLORIDE ION, Methyltransferase Plu4890, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2022-10-28 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A set of closely related methyltransferases for site-specific tailoring of anthraquinone pigments.
Structure, 31, 2023
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4QFH
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7OSO
 | | The crystal structure of Erwinia tasmaniensis levansucrase in complex with (S)-1,2,4-butanentriol | | Descriptor: | (2~{S})-butane-1,2,4-triol, Levansucrase (Beta-D-fructofuranosyl transferase), ZINC ION | | Authors: | Polsinelli, I, Salomone-Stagni, M, Benini, S. | | Deposit date: | 2021-06-09 | | Release date: | 2022-06-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Erwinia tasmaniensis levansucrase shows enantiomer selection for (S)-1,2,4-butanetriol.
Acta Crystallogr.,Sect.F, 78, 2022
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8BH0
 | | O-Methyltransferase Plu4890 in complex with SAH and AQ-270b | | Descriptor: | 3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione, CHLORIDE ION, Methyltransferase Plu4890, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2022-10-28 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A set of closely related methyltransferases for site-specific tailoring of anthraquinone pigments.
Structure, 31, 2023
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8BIB
 | | O-Methyltransferase Plu4890 in complex with SAH and AQ-256 | | Descriptor: | 1,3,8-tris(oxidanyl)anthracene-9,10-dione, CARBONATE ION, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2022-11-02 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A set of closely related methyltransferases for site-specific tailoring of anthraquinone pigments.
Structure, 31, 2023
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8BIE
 | | O-Methyltransferase Plu4894 in complex with SAH | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, methyltransferase Plu4894 | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2022-11-02 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A set of closely related methyltransferases for site-specific tailoring of anthraquinone pigments.
Structure, 31, 2023
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8BII
 | | O-Methyltransferase Plu4895 (mutant H229N) in complex with SAH | | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, methyltransferase Plu4895 H229N mutant | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2022-11-02 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A set of closely related methyltransferases for site-specific tailoring of anthraquinone pigments.
Structure, 31, 2023
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8BIJ
 | | O-Methyltransferase Plu4894 (mutant I88M, W91L, C97Y, S142L, G146V, Y258M, L270F, S309Y) in complex with SAH | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Methyltransferase Plu4894 mutant I88M, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2022-11-02 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A set of closely related methyltransferases for site-specific tailoring of anthraquinone pigments.
Structure, 31, 2023
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