7WLN
 
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13153 | | Descriptor: | 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-13 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WNA
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13120 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Isoform 4 of Bromodomain-containing protein 2, ... | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-17 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WMQ
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13157 | | Descriptor: | 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-16 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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3FMW
 | | The crystal structure of MtmOIV, a Baeyer-Villiger monooxygenase from the mithramycin biosynthetic pathway in Streptomyces argillaceus. | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Oxygenase | | Authors: | Noinaj, N, Beam, M.P, Wang, C, Rohr, J. | | Deposit date: | 2008-12-22 | | Release date: | 2009-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Crystal structure of Baeyer-Villiger monooxygenase MtmOIV, the key enzyme of the mithramycin biosynthetic pathway .
Biochemistry, 48, 2009
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5QQP
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5QQO
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5QTW
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTV
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTY
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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2ICT
 | | Crystal structure of the bacterial antitoxin HigA from Escherichia coli at pH 8.5. Northeast Structural Genomics TARGET ER390. | | Descriptor: | antitoxin higa | | Authors: | Arbing, M.A, Abashidze, M, Hurley, J.M, Zhao, L, Janjua, H, Cunningham, K, Ma, L.C, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Inouye, M, Woychik, N.A, Montelione, G.T, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2006-09-13 | | Release date: | 2006-09-26 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal Structures of Phd-Doc, HigA, and YeeU Establish Multiple Evolutionary Links between Microbial Growth-Regulating Toxin-Antitoxin Systems.
Structure, 18, 2010
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7WUI
 | | Tethered peptide activation mechanism of adhesion GPCRs ADGRG2 and ADGRG4 | | Descriptor: | Adhesion G-protein coupled receptor G2,mCherry, 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: | Guo, S.C, He, Q.T, Xiao, P, Sun, J.P, Yu, X. | | Deposit date: | 2022-02-08 | | Release date: | 2022-04-27 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Tethered peptide activation mechanism of the adhesion GPCRs ADGRG2 and ADGRG4.
Nature, 604, 2022
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7WUQ
 | | Tethered peptide activation mechanism of adhesion GPCRs ADGRG2 and ADGRG4 | | Descriptor: | Adhesion G-protein coupled receptor G2,mCherry, 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: | He, Q.T, Guo, S.C, Xiao, P, Sun, J.P, Yu, X, Gou, L, Kong, L.L, Zhang, L. | | Deposit date: | 2022-02-09 | | Release date: | 2022-04-27 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Tethered peptide activation mechanism of the adhesion GPCRs ADGRG2 and ADGRG4.
Nature, 604, 2022
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7WUJ
 | | Tethered peptide activation mechanism of adhesion GPCRs ADGRG2 and ADGRG4 | | Descriptor: | Adhesion G-protein coupled receptor G4,Uncharacterized protein, 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: | Guo, S.C, Huang, S.M, He, Q.T, Xiao, P, Sun, J.P, Yu, X. | | Deposit date: | 2022-02-08 | | Release date: | 2022-04-27 | | Last modified: | 2022-05-11 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Tethered peptide activation mechanism of the adhesion GPCRs ADGRG2 and ADGRG4.
Nature, 604, 2022
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5OEL
 | | Mycobacterium tuberculosis DprE1 mutant Y314C in complex with TCA1 | | Descriptor: | Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate | | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | | Deposit date: | 2017-07-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5OEQ
 | | Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA020 | | Descriptor: | Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | | Deposit date: | 2017-07-09 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
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7W9N
 | | THE STRUCTURE OF OBA33-OTA COMPLEX | | Descriptor: | (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid, OTA DNA APTAMER (33-MER) | | Authors: | Xu, G.H, Li, C.G. | | Deposit date: | 2021-12-10 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural Insights into the Mechanism of High-Affinity Binding of Ochratoxin A by a DNA Aptamer.
J.Am.Chem.Soc., 144, 2022
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5OEP
 | | Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA481 | | Descriptor: | Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | | Deposit date: | 2017-07-09 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
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2KQR
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2H28
 | | Crystal structure of YeeU from E. coli. Northeast Structural Genomics target ER304 | | Descriptor: | CHLORIDE ION, GLYCEROL, Hypothetical protein yeeU, ... | | Authors: | Arbing, M, Su, M, Benach, J, Karpowich, N.K, Jiang, M, Xiao, R, Cunningham, K, Ma, L.-C, Chen, C.X, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2006-05-18 | | Release date: | 2006-07-18 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Phd-Doc, HigA, and YeeU Establish Multiple Evolutionary Links between Microbial Growth-Regulating Toxin-Antitoxin Systems.
Structure, 18, 2010
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7CBT
 | | The crystal structure of SARS-CoV-2 main protease in complex with GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Shi, Y, Peng, G. | | Deposit date: | 2020-06-13 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.346 Å) | | Cite: | The preclinical inhibitor GS441524 in combination with GC376 efficaciously inhibited the proliferation of SARS-CoV-2 in the mouse respiratory tract.
Emerg Microbes Infect, 10, 2021
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7V61
 | | ACE2 -Targeting Monoclonal Antibody as Potent and Broad-Spectrum Coronavirus Blocker | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3E8, ... | | Authors: | Yan, R.H, Zhang, Y.Y, Li, Y.N, Zhou, Q. | | Deposit date: | 2021-08-18 | | Release date: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | ACE2-targeting monoclonal antibody as potent and broad-spectrum coronavirus blocker.
Signal Transduct Target Ther, 6, 2021
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7V9U
 | | Cryo-EM structure of E.coli retron-Ec86 (RT-msDNA-RNA) at 3.2 angstrom | | Descriptor: | DNA (105-MER), RNA (5'-R(P*CP*GP*UP*AP*AP*GP*GP*G)-3'), RNA (81-MER), ... | | Authors: | Wang, Y.J, Guan, Z.Y, Zou, T.T. | | Deposit date: | 2021-08-26 | | Release date: | 2022-08-31 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Cryo-EM structures of Escherichia coli Ec86 retron complexes reveal architecture and defence mechanism.
Nat Microbiol, 7, 2022
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7E40
 | | Mechanism of Phosphate Sensing and Signaling Revealed by Rice SPX1-PHR2 Complex Structure | | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Protein PHOSPHATE STARVATION RESPONSE 2, SPX domain-containing protein 1,Endolysin | | Authors: | Zhou, J, Hu, Q, Yao, D, Xing, W. | | Deposit date: | 2021-02-09 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Mechanism of phosphate sensing and signaling revealed by rice SPX1-PHR2 complex structure.
Nat Commun, 12, 2021
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8Q5Z
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