5M3A
 
 | | Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 2 | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4 | | Authors: | Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L. | | Deposit date: | 2016-10-14 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
J. Med. Chem., 60, 2017
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6KZX
 | | Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | | Descriptor: | 3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | | Deposit date: | 2019-09-25 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation.
Acs Omega, 5, 2020
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5KL9
 | | Crystal structure of a putative acyl-CoA thioesterase EC709/ECK0725 from Escherichia coli in complex with CoA | | Descriptor: | Acyl-CoA thioester hydrolase YbgC, COENZYME A, GLYCEROL, ... | | Authors: | Stogios, P.J, Skarina, T, Di Leo, R, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-06-23 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystal structure of a putative acyl-CoA thioesterase EC709/ECK0725 from Escherichia coli in complex with CoA
To Be Published
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5KS7
 | | Crystal structure of Listeria monocytogenes OpuCA CBS domain dimer in complex with cyclic-di-AMP | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, Carnitine transport ATP-binding protein OpuCA | | Authors: | Choi, P.H, Tong, L. | | Deposit date: | 2016-07-07 | | Release date: | 2016-07-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Cyclic di-AMP targets the cystathionine beta-synthase domain of the osmolyte transporter OpuC.
Mol.Microbiol., 102, 2016
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5MM8
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4JJO
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7A16
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6LCM
 | | Crystal structure of chloroplast resolvase ZmMOC1 with the magic triangle I3C | | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, ZmMoc1 | | Authors: | Yan, J.J, Hong, S.X, Guan, Z.Y, Yin, P. | | Deposit date: | 2019-11-19 | | Release date: | 2020-04-08 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into sequence-dependent Holliday junction resolution by the chloroplast resolvase MOC1.
Nat Commun, 11, 2020
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3K80
 | | Structure of essential protein from Trypanosoma brucei | | Descriptor: | Antibody, MP18 RNA editing complex protein | | Authors: | Wu, M. | | Deposit date: | 2009-10-13 | | Release date: | 2010-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structures of a key interaction protein from the Trypanosoma brucei editosome in complex with single domain antibodies.
J.Struct.Biol., 174, 2011
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6KZF
 | | Racemic X-ray Structure of Calcicludine | | Descriptor: | D-calcicludine, Kunitz-type serine protease inhibitor homolog calcicludine | | Authors: | Qu, Q, Gao, S, Liu, L. | | Deposit date: | 2019-09-24 | | Release date: | 2019-11-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Synthesis of Disulfide Surrogate Peptides Incorporating Large-Span Surrogate Bridges Through a Native-Chemical-Ligation-Assisted Diaminodiacid Strategy
Angew.Chem.Int.Ed.Engl., 59, 2020
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6L17
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | | Descriptor: | 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | | Deposit date: | 2019-09-27 | | Release date: | 2020-09-02 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
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6ZLI
 | | CRYSTAL STRUCTURE OF KRAS-G12D IN COMPLEX WITH COMPOUND 13 AND GCP | | Descriptor: | 2-[(2~{R})-piperidin-2-yl]-1~{H}-indole, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Kessler, D, Fischer, G, Boettcher, J. | | Deposit date: | 2020-06-30 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Drugging all RAS isoforms with one pocket.
Future Med Chem, 12, 2020
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6ZL5
 | | CRYSTAL STRUCTURE OF KRAS-G12D(C118S) IN COMPLEX WITH BI-2852 AND GDP | | Descriptor: | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Kessler, D, Fischer, G, Boettcher, J. | | Deposit date: | 2020-06-30 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.645 Å) | | Cite: | Drugging all RAS isoforms with one pocket.
Future Med Chem, 12, 2020
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5KJ0
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | | Authors: | Zhu, J.-Y, Ember, S.W, Schonbrunn, E. | | Deposit date: | 2016-06-17 | | Release date: | 2017-08-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET.
ChemMedChem, 11, 2016
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5I9N
 | | Crystal structure of B. pseudomallei FabI in complex with NAD and PT412 | | Descriptor: | 5-ethyl-4-fluoro-2-(2-nitrophenoxy)phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Hirschbeck, M.W, Eltschkner, S, Tonge, P.J, Kisker, C. | | Deposit date: | 2016-02-20 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.512 Å) | | Cite: | Rationalizing the Binding Kinetics for the Inhibition of the Burkholderia pseudomallei FabI1 Enoyl-ACP Reductase.
Biochemistry, 56, 2017
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7A12
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6L67
 | | X-ray structure of human galectin-10 in complex with D-galactose | | Descriptor: | Galectin-10, beta-D-galactopyranose | | Authors: | Kamitori, S. | | Deposit date: | 2019-10-28 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structures of human galectin-10/monosaccharide complexes demonstrate potential of monosaccharides as effectors in forming Charcot-Leyden crystals.
Biochem.Biophys.Res.Commun., 2020
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3KJ2
 | | Mcl-1 in complex with Bim BH3 mutant F4aE | | Descriptor: | ACETATE ION, Bcl-2-like protein 11, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Fire, E, Grant, R.A, Keating, A.E. | | Deposit date: | 2009-11-02 | | Release date: | 2010-02-16 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2.351 Å) | | Cite: | Mcl-1-Bim complexes accommodate surprising point mutations via minor structural changes.
Protein Sci., 19, 2010
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7ACH
 | | CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747 | | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Kessler, D. | | Deposit date: | 2020-09-10 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747
To Be Published
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5IRB
 | | Structural insight into host cell surface retention of a 1.5-MDa bacterial ice-binding adhesin | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Guo, S, Phippen, S, Campbell, R, Davies, P. | | Deposit date: | 2016-03-12 | | Release date: | 2017-07-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a 1.5-MDa adhesin that binds its Antarctic bacterium to diatoms and ice.
Sci Adv, 3, 2017
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6KYS
 | | The structure of the M. tb toxin MazF-mt1 | | Descriptor: | Endoribonuclease MazF9 | | Authors: | Xie, W, Chen, R, Zhou, J. | | Deposit date: | 2019-09-20 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.200414 Å) | | Cite: | Conserved Conformational Changes in the Regulation ofMycobacterium tuberculosisMazEF-mt1.
Acs Infect Dis., 6, 2020
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5N01
 | | Crystal structure of the decarboxylase AibA/AibB C56N variant | | Descriptor: | ACETATE ION, GLYCEROL, Glutaconate CoA-transferase family, ... | | Authors: | Bock, T, Luxenburger, E, Hoffmann, J, Schuetza, V, Feiler, C, Mueller, R, Blankenfeldt, W. | | Deposit date: | 2017-02-02 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | AibA/AibB Induces an Intramolecular Decarboxylation in Isovalerate Biosynthesis by Myxococcus xanthus.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5NA9
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7A14
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5JD5
 | | Crystal structure of MGS-MilE3, an alpha/beta hydrolase enzyme from the metagenome of pyrene-phenanthrene enrichment culture with sediment sample of Milazzo Harbor, Italy | | Descriptor: | CHLORIDE ION, MGS-MilE3 | | Authors: | Stogios, P.J, Xu, X, Cui, H, Martinez-Martinez, M, Chernikova, T.N, Golyshin, P.N, Yakimov, M.M, Ferrer, M, Savchenko, A. | | Deposit date: | 2016-04-15 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of MGS-MilE3, an alpha/beta hydrolase enzyme from the metagenome of pyrene-phenanthrene enrichment culture with sediment sample of Milazzo Harbor, Italy
To Be Published
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