5MJB
 
 | | Kinase domain of human EphB1, G703C mutant, covalently bound to a quinazoline-based inhibitor | | Descriptor: | 2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide, Ephrin type-B receptor 1, SULFATE ION | | Authors: | Kung, A, Schimpl, M, Chen, Y.-C, Overman, R.C, Zhang, C. | | Deposit date: | 2016-11-30 | | Release date: | 2017-05-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases.
ACS Chem. Biol., 12, 2017
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8FLY
 | | HIV-1 gp120 complex with BNM-III-170 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM0
 | | HIV-1 gp120 complex with CJF-III-214 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM2
 | | HIV-1 gp120 complex with CJF-III-289 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, IMIDAZOLE, ... | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7QCQ
 | | VHH Z70 in interaction with PHF6 Tau peptide | | Descriptor: | GLYCEROL, Tau 301-312, VHH Z70 | | Authors: | Danis, C, Dupre, E, Zejneli, O, Caillierez, R, Arrial, A, Begard, S, Loyens, A, Mortelecque, J, Cantrelle, F.-X, Hanoulle, X, Rain, J.-C, Colin, M, Buee, L, Landrieu, I. | | Deposit date: | 2021-11-25 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition of Tau seeding by targeting Tau nucleation core within neurons with a single domain antibody fragment.
Mol.Ther., 30, 2022
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8FM4
 | | HIV-1 gp120 complex with CJF-IV-047 | | Descriptor: | 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120 | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5ML9
 | | Cocrystal structure of Fc gamma receptor IIIa interacting with Affimer F4, a specific binding protein which blocks IgG binding to the receptor. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Affimer F4 with specificity for Fc gamma receptor IIIa, CHLORIDE ION, ... | | Authors: | Robinson, J.I, Tomlinson, D.C, Baxter, E.W, Owen, R.L, Thomsen, M, Win, S.J, Nettleship, J.E, Tiede, C, Foster, R.J, Waterhouse, M.P, Harris, S.A, Owens, R.J, Fishwick, C.W.G, Goldman, A, McPherson, M.J, Morgan, A.W. | | Deposit date: | 2016-12-06 | | Release date: | 2017-12-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Affimer proteins inhibit immune complex binding to Fc gamma RIIIa with high specificity through competitive and allosteric modes of action.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8FM3
 | | HIV-1 gp120 complex with CJF-III-288 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, propyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FM8
 | | HIV-1 gp120 complex with CJF-IV-046 | | Descriptor: | (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-12-22 | | Release date: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Indoline CD4-mimetic compounds mediate potent and broad HIV-1 inhibition and sensitization to antibody-dependent cellular cytotoxicity.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5MN2
 | | Cocrystal structure of Fc gamma receptor IIIa interacting with Affimer G3, a specific binding protein which blocks IgG binding to the receptor. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Affimer G3, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Robinson, J.I, Owen, R.L, Tomlinson, D.C, Baxter, E.W, Nettleship, J.E, Waterhouse, M.P, Harris, S.A, Owens, R.J, McPherson, M.J, Morgan, A.W, Tiede, C, Goldman, A, Thomsen, M. | | Deposit date: | 2016-12-12 | | Release date: | 2017-12-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Affimer proteins inhibit immune complex binding to Fc gamma RIIIa with high specificity through competitive and allosteric modes of action.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6PJB
 | | HIV-1 Protease NL4-3 WT in Complex with Lopinavir | | Descriptor: | N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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6V96
 | | Agrobacterium tumefaciens ADP-Glucose pyrophosphorylase-S72E | | Descriptor: | CITRIC ACID, GLYCEROL, Glucose-1-phosphate adenylyltransferase | | Authors: | Zheng, Y, Hussien, R, Alghamdi, M.A, Ballicora, M.A, Liu, D. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Site-directed mutagenesis of Serine-72 reveals the location of the fructose 6-phosphate regulatory site of the Agrobacterium tumefaciens ADP-glucose pyrophosphorylase.
Protein Sci., 31, 2022
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5MRN
 | | Arabidopsis thaliana IspD Glu258Ala Mutant | | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, CADMIUM ION, ... | | Authors: | Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F. | | Deposit date: | 2016-12-23 | | Release date: | 2017-07-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
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5M6B
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7TA6
 | | Trimer-to-Monomer Disruption of Tumor Necrosis Factor-alpha (TNF-alpha) by unnatural alpha/beta-peptide-1 | | Descriptor: | 1,2-ETHANEDIOL, AMINO GROUP, Alpha/Beta-peptide-1, ... | | Authors: | Niu, J, Bingman, C.A, Gellman, S.H. | | Deposit date: | 2021-12-20 | | Release date: | 2022-06-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Trimer-to-Monomer Disruption Mechanism for a Potent, Protease-Resistant Antagonist of Tumor Necrosis Factor-alpha Signaling.
J.Am.Chem.Soc., 144, 2022
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6P09
 | | Human DNA Ligase 1 Bound to an Adenylated, dideoxy Terminated DNA nick with 200 mM Mg2+ | | Descriptor: | ADENOSINE MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*TP*C)-3'), ... | | Authors: | Schellenberg, M.J, Williams, R.S, Tumbale, P.S, Riccio, A.A. | | Deposit date: | 2019-05-16 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | Two-tiered enforcement of high-fidelity DNA ligation.
Nat Commun, 10, 2019
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6YI7
 | | Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor | | Descriptor: | 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea, ACETATE ION, Cathepsin B-like peptidase (C01 family) | | Authors: | Jilkova, A, Rezacova, P, Pachl, P, Fanfrlik, J, Rubesova, P, Guetschow, M, Mares, M. | | Deposit date: | 2020-04-01 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity.
Acs Infect Dis., 7, 2021
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6YJU
 | | Crystal structure of MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation, in complex with UDP and biantennary pentasaccharide M592 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose, ... | | Authors: | Wu, L, Darby, J.F, Gilio, A.K, Davies, G.J. | | Deposit date: | 2020-04-04 | | Release date: | 2020-08-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase V
Acs Catalysis, 2020
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5M9F
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7QE0
 | | 80S-bound human SKI complex in the open state | | Descriptor: | Helicase SKI2W, RNA (5'-R(P*UP*UP*UP*UP*UP*UP*UP*UP*U)-3') | | Authors: | Koegel, A, Keidel, A, Bonneau, F, Schaefer, I.B, Conti, E. | | Deposit date: | 2021-12-01 | | Release date: | 2022-02-09 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (6.5 Å) | | Cite: | The human SKI complex regulates channeling of ribosome-bound RNA to the exosome via an intrinsic gatekeeping mechanism.
Mol.Cell, 82, 2022
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6YQ0
 | | Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis | | Descriptor: | (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione, 1,2-ETHANEDIOL, Monooxygenase, ... | | Authors: | Xiao, X, Elsayed, S.S, Wu, C, van der Heul, H, Prota, A, Huang, J, Guo, R, Abrahams, J.P, van Wezel, G.P. | | Deposit date: | 2020-04-16 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway.
Acs Chem.Biol., 15, 2020
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5MBB
 | | Structure of a bacterial light-regulated adenylyl cylcase | | Descriptor: | Beta subunit of photoactivated adenylyl cyclase, FLAVIN MONONUCLEOTIDE | | Authors: | Lindner, R, Hartmann, E, Tarnawski, M, Winkler, A, Frey, D, Reinstein, J, Meinhart, A, Schlichting, I. | | Deposit date: | 2016-11-08 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Photoactivation Mechanism of a Bacterial Light-Regulated Adenylyl Cyclase.
J. Mol. Biol., 429, 2017
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7TA3
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7QDZ
 | | 80S-bound human SKI complex in the closed state | | Descriptor: | Helicase SKI2W, RNA (5'-R(P*UP*UP*UP*UP*UP*U)-3'), Tetratricopeptide repeat protein 37, ... | | Authors: | Koegel, A, Keidel, A, Bonneau, F, Schaefer, I.B, Conti, E. | | Deposit date: | 2021-12-01 | | Release date: | 2022-02-09 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | The human SKI complex regulates channeling of ribosome-bound RNA to the exosome via an intrinsic gatekeeping mechanism.
Mol.Cell, 82, 2022
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8PQE
 | | c-KIT kinase domain in complex with avapritinib derivative 11 | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-07-11 | | Release date: | 2023-12-27 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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