6MLL
 
 | | Crystal structure of KPC-2 with compound 7 | | Descriptor: | 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2018-09-27 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
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6F5M
 | | Crystal structure of highly glycosylated human leukocyte elastase in complex with a thiazolidinedione inhibitor | | Descriptor: | 5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate, ACETATE ION, Neutrophil elastase, ... | | Authors: | Hochscherf, J, Pietsch, M, Tieu, W, Kuan, K, Hautmann, S, Abell, A, Guetschow, M, Niefind, K. | | Deposit date: | 2017-12-01 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of highly glycosylated human leukocyte elastase in complex with an S2' site binding inhibitor.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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6VC3
 | | Peanut lectin complexed with S-beta-D-thiogalactopyranosyl 6-deoxy-6-S-propynyl-beta-D-glucopyranoside (STG) | | Descriptor: | 6-S-(prop-2-yn-1-yl)-6-thio-beta-D-glucopyranosyl 1-thio-beta-D-galactopyranoside, CALCIUM ION, Galactose-binding lectin, ... | | Authors: | Otero, L.H, Primo, E.D, Cagnoni, A.J, Cano, M.E, Klinke, S, Goldbaum, F.A, Uhrig, M.L. | | Deposit date: | 2019-12-20 | | Release date: | 2020-10-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of peanut lectin in the presence of synthetic beta-N- and beta-S-galactosides disclose evidence for the recognition of different glycomimetic ligands.
Acta Crystallogr D Struct Biol, 76, 2020
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6T0J
 | | Crystal structure of CYP124 in complex with SQ109 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, GLYCEROL, ... | | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Hydroxylation of Antitubercular Drug Candidate, SQ109, by Mycobacterial Cytochrome P450.
Int J Mol Sci, 21, 2020
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6VCO
 | | Crystal structure of E.coli RppH in complex with ppcpA | | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, RNA pyrophosphohydrolase | | Authors: | Gao, A, Vasilyev, N, Kaushik, A, Duan, W, Serganov, A. | | Deposit date: | 2019-12-21 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Principles of RNA and nucleotide discrimination by the RNA processing enzyme RppH.
Nucleic Acids Res., 48, 2020
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6SI1
 | | p53 cancer mutant Y220H | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Cellular tumor antigen p53, ... | | Authors: | Joerger, A.C, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-08-08 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm.
Acs Chem.Biol., 15, 2020
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8PI9
 | | DNA binding domain of HNF-1A bound to P2-HNF4A promoter DNA variant (P2 -181G>A) | | Descriptor: | Chains: E, Chains: F, Hepatocyte nuclear factor 1-alpha | | Authors: | Kind, L, Myllykoski, M, Raasakka, A, Kursula, P. | | Deposit date: | 2023-06-21 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular mechanism of HNF-1A-mediated HNF4A gene regulation and promoter-driven HNF4A-MODY diabetes.
JCI Insight, 9, 2024
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6YRL
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6VCB
 | | Cryo-EM structure of the Glucagon-like peptide-1 receptor in complex with G protein, GLP-1 peptide and a positive allosteric modulator | | Descriptor: | 1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole, Glucagon-like peptide 1, Glucagon-like peptide 1 receptor, ... | | Authors: | Sun, B, Feng, D, Bueno, A, Kobilka, B, Sloop, K. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-22 | | Last modified: | 2020-09-30 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into probe-dependent positive allosterism of the GLP-1 receptor.
Nat.Chem.Biol., 16, 2020
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6VCL
 | | Crystal structure of E.coli RppH-DapF in complex with pppGpp, Mg2+ and F- | | Descriptor: | CHLORIDE ION, Diaminopimelate epimerase, FLUORIDE ION, ... | | Authors: | Gao, A, Vasilyev, N, Kaushik, A, Duan, W, Serganov, A. | | Deposit date: | 2019-12-21 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Principles of RNA and nucleotide discrimination by the RNA processing enzyme RppH.
Nucleic Acids Res., 48, 2020
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5MY0
 | | KS-MAT DI-DOMAIN OF MOUSE FAS WITH MALONYL-COA | | Descriptor: | COENZYME A, Fatty acid synthase, MALONYL-COENZYME A | | Authors: | Paithankar, K.S, Rittner, A, Huu, K.V, Grininger, M. | | Deposit date: | 2017-01-25 | | Release date: | 2018-01-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Characterization of the Polyspecific Transferase of Murine Type I Fatty Acid Synthase (FAS) and Implications for Polyketide Synthase (PKS) Engineering.
ACS Chem. Biol., 13, 2018
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8PY3
 | | Crystal structure of human Sirt2 in complex with a 1,2,4-oxadiazole based inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide, ... | | Authors: | Friedrich, F, Colcerasa, A, Einsle, O, Jung, M. | | Deposit date: | 2023-07-24 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Activity Studies of 1,2,4-Oxadiazoles for the Inhibition of the NAD + -Dependent Lysine Deacylase Sirtuin 2.
J.Med.Chem., 67, 2024
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6N61
 | | Escherichia coli RNA polymerase sigma70-holoenzyme bound to upstream fork promoter DNA and Capistruin | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Capistruin, ... | | Authors: | Braffman, N, Hauver, J, Campbell, E.A, Darst, S.A. | | Deposit date: | 2018-11-24 | | Release date: | 2019-01-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.253 Å) | | Cite: | Structural mechanism of transcription inhibition by lasso peptides microcin J25 and capistruin.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5FQE
 | | The details of glycolipid glycan hydrolysis by the structural analysis of a family 123 glycoside hydrolase from Clostridium perfringens | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BETA-N-ACETYLGALACTOSAMINIDASE, BROMIDE ION, ... | | Authors: | Noach, I, Pluvinage, B, Laurie, C, Abe, K.T, Alteen, M, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2015-12-10 | | Release date: | 2016-03-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | The Details of Glycolipid Glycan Hydrolysis by the Structural Analysis of a Family 123 Glycoside Hydrolase from Clostridium Perfringens
J.Mol.Biol., 428, 2016
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6MR0
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6EW3
 | | Crystal structure of the metallo-beta-lactamase VIM-2 with ML302F | | Descriptor: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Collins, P.M, Brem, J, McDonough, M.A, van Berkel, S.S, von Delft, F, Schofield, C.J. | | Deposit date: | 2017-11-03 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
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8PF0
 | | Diubiquitin-derived artificial binding protein (Affilin) variant Af1 specific to oncofetal fibronectin | | Descriptor: | Affilin variant Af1 (77405), COPPER (II) ION, IMIDAZOLE | | Authors: | Parthier, C, Katzschmann, A, Fiedler, E, Haupts, U, Reimann, A. | | Deposit date: | 2023-06-15 | | Release date: | 2024-06-26 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ubiquitin-derived artificial binding proteins targeting oncofetal fibronectin reveal scaffold plasticity by beta-strand slippage.
Commun Biol, 7, 2024
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5MPN
 | | Crystal structure of CREBBP bromodomain complexed with FA26 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone, CREB-binding protein | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2016-12-16 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
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4Y50
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8POS
 | | Crystal structure of wolbachia leucyl-tRNA synthetase editing domain bound to cmpd9-AMP adduct | | Descriptor: | Leucine--tRNA ligase, SULFATE ION, [(1R,3'S,5S,6R,8R)-3'-(aminomethyl)-8-(6-aminopurin-9-yl)-4'-bromanyl-7'-[3-[methyl-(phenylmethyl)amino]propoxy]spiro[2,4,7-trioxa-3$l^{4}-borabicyclo[3.3.0]octane-3,1'-3H-2,1$l^{4}-benzoxaborole]-6-yl]methyl dihydrogen phosphate | | Authors: | Palencia, A, Hoffmann, G. | | Deposit date: | 2023-07-05 | | Release date: | 2024-06-12 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.137 Å) | | Cite: | Targeting a microbiota Wolbachian aminoacyl-tRNA synthetase to block its pathogenic host.
Sci Adv, 10, 2024
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8DFR
 | | REFINED CRYSTAL STRUCTURES OF CHICKEN LIVER DIHYDROFOLATE REDUCTASE. 3 ANGSTROMS APO-ENZYME AND 1.7 ANGSTROMS NADPH HOLO-ENZYME COMPLEX | | Descriptor: | CALCIUM ION, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Matthews, D.A, Oatley, S.J, Burridge, J, Kaufman, B.T, Xuong, N.-H, Kraut, J. | | Deposit date: | 1989-05-30 | | Release date: | 1989-10-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Refined Crystal Structures of Chicken Liver Dihydrofolate Reductase. 3 Angstroms Apo-Enzyme and 1.7 Angstroms Nadph Holo-Enzyme Complex
To be Published
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6VFZ
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor. | | Descriptor: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, CALCIUM ION, Isocitrate dehydrogenase [NADP], ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-07 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6SME
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6MUB
 | | Anti-HIV-1 Fab 2G12 + Man5 re-refinement | | Descriptor: | Fab 2G12, heavy chain, light chain, ... | | Authors: | Wilson, I.A, Calarese, D.A, Stanfield, R.L. | | Deposit date: | 2018-10-22 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Dissection of the carbohydrate specificity of the broadly neutralizing anti-HIV-1 antibody 2G12.
Proc.Natl.Acad.Sci.USA, 102, 2005
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6MV4
 | | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR IXa | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Vadivel, K, Schreuder, H.A, Liesum, A, Bajaj, S.P. | | Deposit date: | 2018-10-24 | | Release date: | 2019-02-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Sodium-site in serine protease domain of human coagulation factor IXa: evidence from the crystal structure and molecular dynamics simulations study.
J. Thromb. Haemost., 17, 2019
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