6GZO
 
 | | Crystal structure of NadR protein in complex with NAD and AMP-PNP | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Nicotinamide-nucleotide adenylyltransferase NadR family / Ribosylnicotinamide kinase, PHOSPHATE ION, ... | | Authors: | Singh, R, Stetsenko, A, Jaehme, M, Guskov, A, Slotboom, D.J. | | Deposit date: | 2018-07-04 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural and Functional Characterization of NadR fromLactococcus lactis.
Molecules, 25, 2020
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6GZK
 | | Solution NMR structure of the tetramethylrhodamine (TMR) aptamer 3 in complex with 5-TAMRA | | Descriptor: | 5-carboxy methylrhodamine, TMR3 (48-MER) | | Authors: | Duchardt-Ferner, E, Ohlenschlager, O, Kreutz, C.R, Wohnert, J. | | Deposit date: | 2018-07-04 | | Release date: | 2019-07-17 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of an RNA aptamer in complex with the fluorophore tetramethylrhodamine.
Nucleic Acids Res., 48, 2020
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6VPR
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6CP9
 | | Contact-dependent growth inhibition toxin - immunity protein complex from Klebsiella pneumoniae 342 | | Descriptor: | CdiA, CdiI | | Authors: | Michalska, K, Stols, L, Eschenfeldt, W, Hayes, C.S, Goulding, C.W, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes (UC4CDI) | | Deposit date: | 2018-03-13 | | Release date: | 2019-03-13 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Convergent Evolution of the Barnase/EndoU/Colicin/RelE (BECR) Fold in Antibacterial tRNase Toxins.
Structure, 27, 2019
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6VPX
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2IXB
 | | Crystal structure of N-ACETYLGALACTOSAMINIDASE in complex with GalNAC | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, ... | | Authors: | Sulzenbacher, G, Liu, Q.P, Bourne, Y, Henrissat, B, Clausen, H. | | Deposit date: | 2006-07-07 | | Release date: | 2007-04-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Bacterial Glycosidases for the Production of Universal Red Blood Cells.
Nat.Biotechnol., 25, 2007
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6SYK
 | | Guanine-rich oligonucleotide with 5'- and 3'-GC ends form G-quadruplex with A(GGGG)A hexad, GCGC- and G-quartets and two symmetric GG and AA base pair | | Descriptor: | GCnCG | | Authors: | Pavc, D, Wang, B, Spindler, L, Drevensek-Olenik, I, Plavec, J, Sket, P. | | Deposit date: | 2019-09-30 | | Release date: | 2020-07-29 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | GC ends control topology of DNA G-quadruplexes and their cation-dependent assembly.
Nucleic Acids Res., 48, 2020
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8WLU
 | | Cryo-EM structure of bat RsSHC014 spike glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin, ... | | Authors: | Wang, X, Qiao, S. | | Deposit date: | 2023-10-01 | | Release date: | 2024-07-17 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Structural determinants of spike infectivity in bat SARS-like coronaviruses RsSHC014 and WIV1.
J.Virol., 98, 2024
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6H04
 | | Closed conformation of the Membrane Attack Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C5,Complement C5, ... | | Authors: | Menny, A, Serna, M, Boyd, C.M, Gardner, S, Joseph, A.P, Topf, M, Bubeck, D. | | Deposit date: | 2018-07-06 | | Release date: | 2018-12-19 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (5.6 Å) | | Cite: | CryoEM reveals how the complement membrane attack complex ruptures lipid bilayers.
Nat Commun, 9, 2018
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8AVI
 | | Crystal structure of IsdG from Bacillus cereus in complex with heme | | Descriptor: | 1,3-PROPANDIOL, 1,4-BUTANEDIOL, Heme-degrading monooxygenase, ... | | Authors: | Andersen, H.K, Hammerstad, M, Hersleth, H.-P. | | Deposit date: | 2022-08-26 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Functional Diversity of Homologous Oxidoreductases-Tuning of Substrate Specificity by a FAD-Stacking Residue for Iron Acquisition and Flavodoxin Reduction.
Antioxidants, 12, 2023
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7D4S
 | | apo-form cyclic trinucleotide synthase CdnD | | Descriptor: | Cyclic AMP-AMP-GMP synthase, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MAGNESIUM ION | | Authors: | Yang, C.-S, Hou, M.-H, Tsai, C.-L, Wang, Y.-C, Ko, T.-P, Chen, Y. | | Deposit date: | 2020-09-24 | | Release date: | 2021-03-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal structure and functional implication of a bacterial cyclic AMP-AMP-GMP synthetase.
Nucleic Acids Res., 49, 2021
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6VTN
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6CPT
 | | crystal structure of yeast caPDE2 in complex with IBMX | | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, Phosphodiesterase, ... | | Authors: | Ke, h, Wang, Y. | | Deposit date: | 2018-03-14 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of Candida albicans Phosphodiesterase 2 and Implications for Its Biological Functions.
Biochemistry, 57, 2018
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6H48
 | | A polyamorous repressor: deciphering the evolutionary strategy used by the phage-inducible chromosomal islands to spread in nature. | | Descriptor: | Orf20 | | Authors: | Ciges-Tomas, J.R, Alite, C, Bowring, J.Z, Donderis, J, Penades, J.R, Marina, A. | | Deposit date: | 2018-07-20 | | Release date: | 2019-08-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of a polygamous repressor reveals how phage-inducible chromosomal islands spread in nature.
Nat Commun, 10, 2019
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7D4O
 | | cyclic trinucleotide synthase CdnD in complex with ATP and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Cyclic AMP-AMP-GMP synthase, ... | | Authors: | Yang, C.-S, Hou, M.-H, Tsai, C.-L, Wang, Y.-C, Ko, T.-P, Chen, Y. | | Deposit date: | 2020-09-24 | | Release date: | 2021-03-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal structure and functional implication of a bacterial cyclic AMP-AMP-GMP synthetase.
Nucleic Acids Res., 49, 2021
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5G0A
 | | The crystal structure of a S-selective transaminase from Bacillus megaterium | | Descriptor: | DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | van Oosterwijk, N, Willies, S, Hekelaar, J, Terwisscha van Scheltinga, A.C, Turner, N.J, Dijkstra, B.W. | | Deposit date: | 2016-03-17 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis of Substrate Range and Enantioselectivity of Two S-Selective Omega- Transaminases
Biochemistry, 55, 2016
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5M4H
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | Heat shock protein HSP 90-alpha, SULFATE ION, [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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5FK3
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6H52
 | | Crystal structure of human KDM5B in complex with compound 34g | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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5L3F
 | | LSD1-CoREST1 in complex with polymyxin B | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, Polmyxin B, ... | | Authors: | Speranzini, V, Rotili, D, Ciossani, G, Pilotto, S, Forgione, M, Lucidi, A, Forneris, F, Velankar, S, Mai, A, Mattevi, A. | | Deposit date: | 2016-04-10 | | Release date: | 2016-09-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Polymyxins and quinazolines are LSD1/KDM1A inhibitors with unusual structural features.
Sci Adv, 2, 2016
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5FNE
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5M4E
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5DTM
 | | Crystal structure of Dot1L in complex with inhibitor CPD1 [4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide] | | Descriptor: | 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific | | Authors: | Scheufler, C, Be, C, Moebitz, H, Stauffer, F. | | Deposit date: | 2015-09-18 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
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6VIY
 | | BRD2_Bromodomain2 complex with pyrrolopyridone compound 27 | | Descriptor: | 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 2 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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5FBN
 | | BTK kinase domain with inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | | Authors: | Raaijmakers, H.C.A, Vu-Pham, D. | | Deposit date: | 2015-12-14 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
Acs Med.Chem.Lett., 7, 2016
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