8BGC
 
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with compound 2 (AA-CS-9-003) | | Descriptor: | 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Kraemer, A, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-10-27 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of a Potent and Selective Naphthyridine-Based Chemical Probe for Casein Kinase 2.
Acs Med.Chem.Lett., 14, 2023
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6WVO
 | | Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GD and HI-6 | | Descriptor: | (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-06 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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8BCJ
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8BCI
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6NWW
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8BAD
 | | Tpp80Aa1 | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Binary toxin A-like protein, CALCIUM ION, ... | | Authors: | Best, H.L, Williamson, L.J, Rizkallah, P.J, Berry, C, Lloyd-Evans, E. | | Deposit date: | 2022-10-11 | | Release date: | 2022-12-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | The Crystal Structure of Bacillus thuringiensis Tpp80Aa1 and Its Interaction with Galactose-Containing Glycolipids.
Toxins, 14, 2022
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6WVZ
 | | Crystal structure of anti-MET Fab arm of amivantamab in complex with human MET | | 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: | Cardoso, R.M.F. | | Deposit date: | 2020-05-07 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery of amivantamab (JNJ-61186372), a bispecific antibody targeting EGFR and MET.
J.Biol.Chem., 296, 2021
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6NRG
 | | Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT57 | | Descriptor: | 2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 1, ... | | Authors: | Langelier, M.F, Pascal, J.M. | | Deposit date: | 2019-01-23 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Synthesis of Poly(ADP-ribose) Polymerase Inhibitors: Impact of Adenosine Pocket-Binding Motif Appendage to the 3-Oxo-2,3-dihydrobenzofuran-7-carboxamide on Potency and Selectivity.
J.Med.Chem., 62, 2019
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6NQI
 | | Prp8 RH domain from C. merolae | | Descriptor: | BETA-MERCAPTOETHANOL, Pre-mRNA splicing factor PRP8 | | Authors: | Garside, E.L, MacMillan, A.M. | | Deposit date: | 2019-01-21 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Prp8 in a Reduced Spliceosome Lacks a Conserved Toggle that Correlates with Splicing Complexity across Diverse Taxa.
J.Mol.Biol., 431, 2019
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6NOW
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8BDO
 | | VCB in complex with compound 21 | | Descriptor: | (2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-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 (2.8 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BEB
 | | Ternary complex between VCB, BRD4-BD1 and PROTAC 49 | | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[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]butylamino]-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. | | Deposit date: | 2022-10-21 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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6NWB
 | | PYL10 bound to the selective agonist hexabactin | | Descriptor: | Abscisic acid receptor PYL10, N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide | | Authors: | Peterson, F.C, Vaidya, A, Jensen, D.R, Volkman, B.F, Cutler, S.R. | | Deposit date: | 2019-02-06 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | PYL10 bound to the selective agonist hexabactin
To Be Published
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8BDL
 | | VCB in complex with compound 27 | | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-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 (2.295 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BDX
 | | Ternary complex between VCB, BRD4-BD2 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, Bromodomain-containing protein 4, Elongin-B, ... | | 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 (2.93 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BDJ
 | | VCB in complex with compound 30 | | Descriptor: | (2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-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 (2.02 Å) | | Cite: | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BBS
 | | Structure of AKR1C3 in complex with a bile acid fused tetrazole inhibitor | | Descriptor: | (4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Petri, E.T, Skerlova, J, Marinovic, M, Brynda, J, Kugler, M, Skoric, D, Bekic, S, Celic, A.S, Rezacova, P. | | Deposit date: | 2022-10-14 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray structure of human aldo-keto reductase 1C3 in complex with a bile acid fused tetrazole inhibitor: experimental validation, molecular docking and structural analysis.
Rsc Med Chem, 14, 2023
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6NWC
 | | PYL10 bound to the ABA pan-agonist 3CB | | Descriptor: | 1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid, Abscisic acid receptor PYL10 | | Authors: | Peterson, F.C, Vaidya, A, Jensen, D.R, Volkman, B.F, Cutler, S.R. | | Deposit date: | 2019-02-06 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Dynamic control of plant water use using designed ABA receptor agonists.
Science, 366, 2019
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8B8E
 | | Wild-type GH11 from Blastobotrys mokoenaii | | Descriptor: | 1,2-ETHANEDIOL, BmGH11, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Coleman, T, Ravn, J.L, Larsbrink, J. | | Deposit date: | 2022-10-04 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Yeasts Have Evolved Divergent Enzyme Strategies To Deconstruct and Metabolize Xylan.
Microbiol Spectr, 11, 2023
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6O1I
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5Y0V
 | | Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with berberine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BERBERINE, ... | | Authors: | Duan, Y.W, Liu, T, Tang, J.Y, Li, M, Yang, Q. | | Deposit date: | 2017-07-18 | | Release date: | 2018-01-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.423 Å) | | Cite: | Glycoside hydrolase family 18 and 20 enzymes are novel targets of the traditional medicine berberine.
J. Biol. Chem., 293, 2018
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6OJP
 | | Structure of glycolipid alpha-GSA[8,6P] in complex with mouse CD1d | | Descriptor: | (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Zajonc, D.M, Bitra, A. | | Deposit date: | 2019-04-11 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides.
J.Biol.Chem., 294, 2019
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6O97
 | | Crystal structure of the Thermus thermophilus 70S ribosome in complex with propylamycin and bound to mRNA and A-, P-, and E-site tRNAs at 2.75A resolution | | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxyc yclohexyl 2-amino-2,4-dideoxy-4-propyl-alpha-D-glucopyranoside, 16S Ribosomal RNA, 23S Ribosomal RNA, ... | | Authors: | Matsushita, T, Sati, G.C, Kondasinghe, N, Pirrone, M.G, Kato, T, Waduge, P, Kumar, H.S, Sanchon, A.C, Dobosz-Bartoszek, M, Shcherbakov, D, Juhas, M, Hobbie, S.N, Schrepfer, T, Chow, C.S, Polikanov, Y.S, Schacht, J, Vasella, A, Bottger, E.C, Crich, D. | | Deposit date: | 2019-03-13 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Design, Multigram Synthesis, and in Vitro and in Vivo Evaluation of Propylamycin: A Semisynthetic 4,5-Deoxystreptamine Class Aminoglycoside for the Treatment of Drug-Resistant Enterobacteriaceae and Other Gram-Negative Pathogens.
J. Am. Chem. Soc., 141, 2019
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8BBB
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8BBD
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