7RAQ
 
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7RRE
 | | Carbonic Anhydrase II in complex with Beta-Galactose-2C | | Descriptor: | 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | McKenna, R, Combs, J.E. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in breast cancer via novel inhibition with Beta-Galactose 2C
To Be Published
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7RRF
 | | Carbonic Anhydrase IX-mimic in complex with Beta-Galactose_2C | | Descriptor: | 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside, Carbonic anhydrase 2, ZINC ION | | Authors: | Combs, J.E, McKenna, R. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in breast cancer via novel inhibition with Beta-Galactose 2C
To Be Published
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7RAN
 | | 5-HT2AR bound to a novel agonist in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM) | | Descriptor: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium, 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), ... | | Authors: | Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G. | | Deposit date: | 2021-07-02 | | Release date: | 2022-07-06 | | Last modified: | 2022-11-02 | | Method: | ELECTRON MICROSCOPY (3.45 Å) | | Cite: | Bespoke library docking for 5-HT 2A receptor agonists with antidepressant activity.
Nature, 610, 2022
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7R05
 | | ATAD2 in complex with PepLite-Ile | | Descriptor: | (2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-02-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7QYL
 | | ATAD2 in complex with FragLite23 | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-28 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7R0Y
 | | ATAD2 in complex with PepLite-Glu | | Descriptor: | (2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-02-02 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7R00
 | | ATAD2 in complex with FragLite33 | | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-02-01 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7QZZ
 | | ATAD2 in complex with FragLite31 | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-02-01 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7QZM
 | | ATAD2 in complex with FragLite28 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-31 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7QYK
 | | ATAD2 in complex with FragLite18 | | Descriptor: | (4-bromanylpyridin-2-yl)methanol, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-01-28 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7QZY
 | | ATAD2 in complex with FragLite29 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1-(2-methoxyethyl)pyridin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-02-01 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7RY7
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7SF8
 | | GPR56 (ADGRG1) 7TM domain bound to tethered agonist in complex with G protein heterotrimer | | Descriptor: | G protein subunit 13 (Gi2-mini-G13 chimera), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Barros-Alvarez, X, Panova, O, Skiniotis, G. | | Deposit date: | 2021-10-03 | | Release date: | 2022-04-27 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | The tethered peptide activation mechanism of adhesion GPCRs.
Nature, 604, 2022
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7SF7
 | | LPHN3 (ADGRL3) 7TM domain bound to tethered agonist in complex with G protein heterotrimer | | Descriptor: | G protein subunit 13 (Gi2-mini-G13 chimera), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Barros-Alvarez, X, Panova, O, Skiniotis, G. | | Deposit date: | 2021-10-03 | | Release date: | 2022-04-27 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | The tethered peptide activation mechanism of adhesion GPCRs.
Nature, 604, 2022
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7SBX
 | | Structure of OC43 spike in complex with polyclonal Fab6 (Donor 1051) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Human polyclonal Fab model with polyalanine backbone - Heavy chain, ... | | Authors: | Bangaru, S, Antanasijevic, A, Ward, A. | | Deposit date: | 2021-09-26 | | Release date: | 2022-05-04 | | Last modified: | 2022-05-18 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural mapping of antibody landscapes to human betacoronavirus spike proteins.
Sci Adv, 8, 2022
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7SBY
 | | Structure of OC43 spike in complex with polyclonal Fab7 (Donor 269) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Human polyclonal Fab model with polyalanine backbone - Heavy chain, ... | | Authors: | Bangaru, S, Antanasijevic, A, Ward, A. | | Deposit date: | 2021-09-26 | | Release date: | 2022-05-04 | | Last modified: | 2022-05-18 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural mapping of antibody landscapes to human betacoronavirus spike proteins.
Sci Adv, 8, 2022
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7SB3
 | | Structure of OC43 spike in complex with polyclonal Fab1 (Donor 269) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Human polyclonal Fab model with polyalanine backbone - Heavy chain, ... | | Authors: | Ward, A, Bangaru, S, Antanasijevic, A. | | Deposit date: | 2021-09-23 | | Release date: | 2022-05-04 | | Last modified: | 2022-05-18 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural mapping of antibody landscapes to human betacoronavirus spike proteins.
Sci Adv, 8, 2022
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7SB4
 | | Structure of OC43 spike in complex with polyclonal Fab2 (Donor 1412) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Human polyclonal Fab model with polyalanine backbone - Heavy chain, ... | | Authors: | Bangaru, S, Antanasijevic, A, Ward, A. | | Deposit date: | 2021-09-23 | | Release date: | 2022-05-04 | | Last modified: | 2022-05-18 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Structural mapping of antibody landscapes to human betacoronavirus spike proteins.
Sci Adv, 8, 2022
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7SB5
 | | Structure of OC43 spike in complex with polyclonal Fab3 (Donor 1412) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Human polyclonal Fab model with polyalanine backbone - Heavy chain, ... | | Authors: | Bangaru, S, Antanasijevic, A, Ward, A. | | Deposit date: | 2021-09-23 | | Release date: | 2022-05-04 | | Last modified: | 2022-05-18 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Structural mapping of antibody landscapes to human betacoronavirus spike proteins.
Sci Adv, 8, 2022
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7SBV
 | | Structure of OC43 spike in complex with polyclonal Fab4 (Donor 269) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Human polyclonal Fab model with polyalanine backbone - Heavy chain, ... | | Authors: | Bangaru, S, Antanasijevic, A, Ward, A. | | Deposit date: | 2021-09-26 | | Release date: | 2022-05-04 | | Last modified: | 2022-05-18 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural mapping of antibody landscapes to human betacoronavirus spike proteins.
Sci Adv, 8, 2022
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7SBW
 | | Structure of OC43 spike in complex with polyclonal Fab5 (Donor 1051) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Human polyclonal Fab model with polyalanine backbone - Heavy chain, ... | | Authors: | Bangaru, S, Antanasijevic, A, Ward, A. | | Deposit date: | 2021-09-26 | | Release date: | 2022-05-04 | | Last modified: | 2022-05-18 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural mapping of antibody landscapes to human betacoronavirus spike proteins.
Sci Adv, 8, 2022
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7SBU
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7RSZ
 | | HIV-1 gp120 complex with CJF-II-204 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 gp120 Clade C1086, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3R)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide, ... | | Authors: | Liang, S, Hendrickson, W.A. | | Deposit date: | 2021-08-12 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.
Acs Med.Chem.Lett., 12, 2021
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7RSY
 | | HIV-1 gp120 complex with CJF-III-049-R | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 gp120 Clade C1086, N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3R)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide | | Authors: | Liang, S, Hendrickson, W.A. | | Deposit date: | 2021-08-12 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.
Acs Med.Chem.Lett., 12, 2021
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