8AI4
 
 | | Crystal structure of radical SAM epimerase EpeE C223A mutant from Bacillus subtilis with [4Fe-4S] clusters, S-adenosyl-L-homocysteine and RiPP peptide 5 bound | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Polsinelli, I, Fyfe, C.D, Legrand, P, Kubiak, X, Chavas, L.M.G, Berteau, O, Benjdia, A. | | Deposit date: | 2022-07-25 | | Release date: | 2024-01-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme.
Nat.Chem.Biol., 20, 2024
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4WKH
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (1mM) at 1.05 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-02 | | Release date: | 2015-07-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM.
Acta Crystallogr.,Sect.D, 71, 2015
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8AI3
 | | Crystal structure of radical SAM epimerase EpeE C223A mutant from Bacillus subtilis with [4Fe-4S] clusters and S-adenosyl-L-methionine bound | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, IRON/SULFUR CLUSTER, ... | | Authors: | Kubiak, X, Chavas, L.M.G, Legrand, P, Polsinelli, I, Fyfe, C.D, Benjdia, A, Berteau, O. | | Deposit date: | 2022-07-25 | | Release date: | 2024-01-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme.
Nat.Chem.Biol., 20, 2024
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4WKV
 | | n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ | | Descriptor: | Acyl-homoserine lactone acylase PvdQ, GLYCEROL, trihydroxy(octyl)borate(1-) | | Authors: | Wu, R, Clevenger, K.D, Fast, W, Liu, D. | | Deposit date: | 2014-10-03 | | Release date: | 2014-11-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1434 Å) | | Cite: | n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ.
Biochemistry, 53, 2014
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6W7J
 | | Structure of Tdp1 catalytic domain in complex with inhibitor XZ635p | | Descriptor: | 1,2-ETHANEDIOL, 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | | Deposit date: | 2020-03-19 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.489 Å) | | Cite: | Tdp1 catalytic domain
To Be Published
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6YMW
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6YPJ
 | | Crystal Structure of CK2alpha with Compound 1 bound | | Descriptor: | 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2020-04-16 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
J.Med.Chem., 63, 2020
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6WAK
 | | A crystal structure of EGFR(T790M/V948R) in complex with LN3754 | | Descriptor: | Epidermal growth factor receptor, MAGNESIUM ION, N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide, ... | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2020-03-25 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites.
J.Med.Chem., 65, 2022
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1DIN
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8PEH
 | | Crystal structure of Lotus japonicus SYMRK kinase domain D738N | | Descriptor: | 1,2-ETHANEDIOL, Receptor-like kinase SYMRK, SULFATE ION | | Authors: | Noergaard, M.M.M, Gysel, K, Hansen, S.B, Andersen, K.R. | | Deposit date: | 2023-06-14 | | Release date: | 2024-02-28 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Phosphorylation of the alpha-I motif in SYMRK drives root nodule organogenesis.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6YGD
 | | Crystal structure of the NatC complex bound to Gag peptide and CoA | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, COENZYME A, ... | | Authors: | Grunwald, S, Hopf, L, Bock-Bierbaum, T, Lally, C.C, Spahn, C.M.T, Daumke, O. | | Deposit date: | 2020-03-27 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.752 Å) | | Cite: | Divergent architecture of the heterotrimeric NatC complex explains N-terminal acetylation of cognate substrates.
Nat Commun, 11, 2020
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8FQM
 | | ADC-7 in complex with boronic acid transition state inhibitor MB076 | | Descriptor: | 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid, Beta-lactamase, GLYCINE | | Authors: | Powers, R.A, Wallar, B.J, June, C.M, Fernando, M.C. | | Deposit date: | 2023-01-06 | | Release date: | 2023-07-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum.
J.Med.Chem., 66, 2023
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4WNH
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8DNI
 | | Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1 | | Descriptor: | (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Mohr, C. | | Deposit date: | 2022-07-11 | | Release date: | 2022-08-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
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8S9D
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8S97
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5GYD
 | | Crystal Structure of Mdm12 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Mitochondrial distribution and morphology protein 12 | | Authors: | Jeong, H, Park, J, Lee, C. | | Deposit date: | 2016-09-22 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.106 Å) | | Cite: | Crystal structure of Mdm12 reveals the architecture and dynamic organization of the ERMES complex
EMBO Rep., 17, 2016
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4RVA
 | | A triple mutant in the omega-loop of TEM-1 beta-lactamase changes the substrate profile via a large conformational change and an altered general base for deacylation | | Descriptor: | BICARBONATE ION, Beta-lactamase TEM | | Authors: | Stojanoski, V, Chow, D.-C, Hu, L, Sankaran, B, Gilbert, H, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2014-11-25 | | Release date: | 2015-03-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.4397 Å) | | Cite: | A Triple Mutant in the Omega-loop of TEM-1 beta-Lactamase Changes the Substrate Profile via a Large Conformational Change and an Altered General Base for Catalysis.
J.Biol.Chem., 290, 2015
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8WRT
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8ZKT
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8ZKE
 | | Cryo-EM structure of inward-facing Anhydromuropeptide permease (AmpG) in complex with GlcNAc-1,6-anhMurNAc | | Descriptor: | (2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid, Muropeptide transporter | | Authors: | Chang, N, Kim, U, Yoo, Y, Kim, H, Cho, H. | | Deposit date: | 2024-05-16 | | Release date: | 2025-05-21 | | Last modified: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (3.72 Å) | | Cite: | Structural and functional insights of AmpG in muropeptide transport and multiple beta-lactam antibiotics resistance.
Nat Commun, 16, 2025
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8G9Q
 | | Tricomplex of Compound-1, KRAS G12C, and CypA | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | Deposit date: | 2023-02-21 | | Release date: | 2023-08-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Science, 381, 2023
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7MGT
 | | Ftp from Treponema pallidum bound to an ADP-like inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-chloroadenosine 5'-(trihydrogen diphosphate), FAD:protein FMN transferase, ... | | Authors: | Brautigam, C.A, Deka, R, Norgard, M.V. | | Deposit date: | 2021-04-13 | | Release date: | 2021-12-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Inhibition of bacterial FMN transferase: A potential avenue for countering antimicrobial resistance.
Protein Sci., 31, 2022
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5GYK
 | | Crystal Structure of Mdm12-deletion mutant | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Mitochondrial distribution and morphology protein 12 | | Authors: | Jeong, H, Park, J, Lee, C. | | Deposit date: | 2016-09-22 | | Release date: | 2016-11-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.596 Å) | | Cite: | Crystal structure of Mdm12 reveals the architecture and dynamic organization of the ERMES complex
EMBO Rep., 17, 2016
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4RMF
 | | Biochemical and structural characterization of mycobacterial aspartyl-tRNA synthetase AspS, a promising TB drug target | | Descriptor: | 2,2-bis(hydroxymethyl)propane-1,3-diol, Aspartate--tRNA(Asp/Asn) ligase, FORMIC ACID | | Authors: | Cox, J.A.G, Gurcha, S.S, Veeraraghavan, U, Besra, G.S, Futterer, K. | | Deposit date: | 2014-10-21 | | Release date: | 2014-11-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Biochemical and Structural Characterization of Mycobacterial Aspartyl-tRNA Synthetase AspS, a Promising TB Drug Target.
Plos One, 9, 2014
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