3DAS
 
 | | Structure of the PQQ-bound form of Aldose Sugar Dehydrogenase (Adh) from Streptomyces coelicolor | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, PYRROLOQUINOLINE QUINONE, ... | | Authors: | Southall, S.M, Doel, J.J, Oubrie, A, Richardson, D.J. | | Deposit date: | 2008-05-30 | | Release date: | 2009-06-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and Enzymatic Characterization of a Thermostable PQQ-dependent Soluble Aldose Sugar Dehydrogenase
To be Published
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6MVQ
 | | HCV NS5B 1b N316 bound to Compound 31 | | Descriptor: | (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | Deposit date: | 2018-10-26 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
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5XZE
 | | Mouse cGAS bound to the inhibitor RU332 | | Descriptor: | (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | | Authors: | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | | Deposit date: | 2017-07-12 | | Release date: | 2017-10-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.177 Å) | | Cite: | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice.
Nat Commun, 8, 2017
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6MXZ
 | | Structure of 53BP1 Tudor domains in complex with small molecule UNC3474 | | Descriptor: | FORMIC ACID, N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide, TP53-binding protein 1 | | Authors: | Cui, G, Botuyan, M.V, Schuller, D.J, Mer, G. | | Deposit date: | 2018-10-31 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | An autoinhibited state of 53BP1 revealed by small molecule antagonists and protein engineering.
Nat Commun, 14, 2023
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6VH8
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6MRK
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3DCM
 | | Crystal structure of the Thermotoga maritima SPOUT family RNA-methyltransferase protein Tm1570 in complex with S-adenosyl-L-methionine | | Descriptor: | S-ADENOSYLMETHIONINE, Uncharacterized protein TM_1570 | | Authors: | Kim, D.J, Kim, H.S, Lee, S.J, Suh, S.W. | | Deposit date: | 2008-06-04 | | Release date: | 2008-12-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of Thermotoga maritima SPOUT superfamily RNA methyltransferase Tm1570 in complex with S-adenosyl-L-methionine
Proteins, 74, 2009
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3B4A
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6VN2
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 18 | | Descriptor: | 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione, ACETATE ION, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6MJX
 | | human cGAS catalytic domain bound with cGAMP | | Descriptor: | Cyclic GMP-AMP synthase, ZINC ION, cGAMP | | Authors: | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | | Deposit date: | 2018-09-23 | | Release date: | 2019-05-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
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6VRE
 | | Structure of ASK1 bound to BIO-1772961 | | Descriptor: | 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase 5 | | Authors: | Chodaparambil, J.V, Marcotte, D.J. | | Deposit date: | 2020-02-07 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of CNS-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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6MJU
 | | human cGAS catalytic domain bound with the inhibitor G108 | | Descriptor: | 1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | | Deposit date: | 2018-09-22 | | Release date: | 2019-05-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
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6VY1
 | | Cryo-EM structure of filamentous PFD from Methanocaldococcus jannaschii | | Descriptor: | Prefoldin subunit alpha 2 | | Authors: | Wang, F, Chen, Y.X, Ing, N.L, Hochbaum, A.I, Clark, D.S, Glover, D.J, Egelman, E.H. | | Deposit date: | 2020-02-25 | | Release date: | 2020-05-13 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (6 Å) | | Cite: | Structural Determination of a Filamentous Chaperone to Fabricate Electronically Conductive Metalloprotein Nanowires.
Acs Nano, 14, 2020
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6VN3
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 23 | | Descriptor: | 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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4PE7
 | | Crystal Structure of Calcium-loaded S100B bound to SC1982 | | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | | Deposit date: | 2014-04-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.652 Å) | | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
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6MUU
 | | Cryo-EM structure of Csm-crRNA binary complex in type III-A CRISPR-Cas system | | Descriptor: | RNA (25-MER), Uncharacterized protein Csm1, Uncharacterized protein Csm2, ... | | Authors: | Jia, N, Wang, C, Eng, E.T, Patel, D.J. | | Deposit date: | 2018-10-23 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Type III-A CRISPR-Cas Csm Complexes: Assembly, Periodic RNA Cleavage, DNase Activity Regulation, and Autoimmunity.
Mol. Cell, 73, 2019
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6VN6
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 14 | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 7, ZINC ION, [(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VRB
 | | Cryo-EM structure of AcrVIA1-Cas13(crRNA) complex | | Descriptor: | AcrVIA1, CRISPR-associated endoribonuclease Cas13a, RNA (52-MER) | | Authors: | Jia, N, Meeske, A.J, Marraffini, L.A, Patel, D.J. | | Deposit date: | 2020-02-07 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | A phage-encoded anti-CRISPR enables complete evasion of type VI-A CRISPR-Cas immunity.
Science, 369, 2020
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6MVP
 | | HCV NS5B 1b N316 bound to Compound 18 | | Descriptor: | (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid, Genome polyprotein | | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | Deposit date: | 2018-10-26 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
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6MVO
 | | HCV NS5B 1A Y316 bound to Compound 49 | | Descriptor: | 6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase, SULFATE ION | | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | Deposit date: | 2018-10-26 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
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5XZG
 | | Mouse cGAS bound to the inhibitor RU521 | | Descriptor: | 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | | Authors: | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | | Deposit date: | 2017-07-12 | | Release date: | 2017-10-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.828 Å) | | Cite: | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice.
Nat Commun, 8, 2017
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1QH2
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3CNO
 | | GDP-bound structue of TM YlqF | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Putative uncharacterized protein | | Authors: | Kim, D.J, Jang, J.Y, Yoon, H.-J, Suh, S.W. | | Deposit date: | 2008-03-26 | | Release date: | 2008-06-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of YlqF, a circularly permuted GTPase: Implications for its GTPase activation in 50 S ribosomal subunit assembly
Proteins, 72, 2008
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6MVK
 | | HCV NS5B 1b N316 bound to Compound 18 | | Descriptor: | (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | Deposit date: | 2018-10-26 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
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1PSD
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