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7RK3	Crystal structure of human N-myristoyltransferase 1 fragment (residues 109-496) bound to diacylated human Arf6 octapeptide and Coenzyme A Descriptor: 4'-diphospho pantetheine, ADP-ribosylation factor 6, Glycylpeptide N-tetradecanoyltransferase 1, ... Authors: Fenwick, M.K, Lin, H. Deposit date: 2021-07-21 Release date: 2022-07-27 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Crystal structure of human N-myristoyltransferase 1 fragment (residues 109-496) bound to diacylated human Arf6 octapeptide and Coenzyme A To Be Published
7M04	Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... Authors: Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. Deposit date: 2021-03-10 Release date: 2021-03-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
6DOO	Crystal Structure of Bacillus Halodurans Ribonuclease H1 in Complex with an RNA/DNA Hybrid: Reaction in 2 mM Mg2+ and 100 mM K+ for 120 s at 21 C (dataset 2) Descriptor: 1,2-ETHANEDIOL, 5'-R(*AP*CP*AP*U)-3' portion of cleaved RNA 5'-R(*AP*CP*AP*UP*CP*G)-3', 5'-R(P*CP*G)-3' portion of cleaved RNA (5'-R(*AP*CP*AP*UP*CP*G)-3'), ... Authors: Samara, N.L, Yang, W. Deposit date: 2018-06-09 Release date: 2018-08-15 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.44 Å) Cite: Cation trafficking propels RNA hydrolysis. Nat. Struct. Mol. Biol., 25, 2018
5G0N	Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with N1-(5-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL) PYRIDIN-3-YL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine, ... Authors: Li, H, Poulos, T.L. Deposit date: 2016-03-21 Release date: 2016-06-15 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.936 Å) Cite: Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase. Biochemistry, 55, 2016
7RDV	TFH TCR bound to MHC Class II IAd presenting aggrecan epitope Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Aggrecan core peptide, H-2 class II histocompatibility antigen, ... Authors: Lim, J.J, Rossjohn, J, Reid, H. Deposit date: 2021-07-11 Release date: 2022-07-27 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.90006614 Å) Cite: TFH TCR bound to MHC Class II IAd presenting aggrecan epitope To Be Published
6DP0	Crystal Structure of Bacillus Halodurans Ribonuclease H1 in Complex with an RNA/DNA Hybrid: Reaction in 2.5 mM Mg2+ and 75 mM K+ for 40 s at 21 C Descriptor: 1,2-ETHANEDIOL, 5'-R(*AP*CP*AP*U)-3' portion of uncleaved RNA 5'-R(*AP*CP*AP*UP*CP*G)-3', 5'-R(P*CP*G)-3' portion of uncleaved RNA 5'-R(*AP*CP*AP*UP*CP*G)-3', ... Authors: Samara, N.L, Yang, W. Deposit date: 2018-06-09 Release date: 2018-08-15 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.451 Å) Cite: Cation trafficking propels RNA hydrolysis. Nat. Struct. Mol. Biol., 25, 2018
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
6OSZ	High Resolution Structure of the Monoclinic Form of Thermomyces Lanuginosa Lipase Complexed with Its Catalytic Products Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate, CALCIUM ION, ... Authors: McPherson, A. Deposit date: 2019-05-02 Release date: 2024-05-01 Method: X-RAY DIFFRACTION (1.43 Å) Cite: The Crystal Structures of Thermomyces (Humicola) Lanuginosa Lipase in Complex with Enzymatic Reactants Curr Enzym Inhib, 16, 2020
6DPJ	Crystal Structure of Bacillus Halodurans Ribonuclease H1 K196A in Complex with an RNA/DNA Hybrid: Reaction in 4 mM Mn2+ and 200 mM K+ for 80 s at 21 C Descriptor: 1,2-ETHANEDIOL, 5'-R(*AP*CP*AP*U)-3' portion of intact RNA (5'-R(*AP*CP*AP*UP*CP*G)-3'), 5'-R(P*CP*G)-3' portion of intact RNA (5'-R(*AP*CP*AP*UP*CP*G)-3'), ... Authors: Samara, N.L, Yang, W. Deposit date: 2018-06-09 Release date: 2018-08-15 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Cation trafficking propels RNA hydrolysis. Nat. Struct. Mol. Biol., 25, 2018
5WC8	Structure of a bacterial polysialyltransferase at 2.75 Angstrom resolution Descriptor: BROMIDE ION, SiaD Authors: Worrall, L.J, Lizak, C, Strynadka, N.C.J. Deposit date: 2017-06-29 Release date: 2017-08-02 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.75 Å) Cite: X-ray crystallographic structure of a bacterial polysialyltransferase provides insight into the biosynthesis of capsular polysialic acid. Sci Rep, 7, 2017
6O8V	The structure of lipase from Thermomyces Lanuginosa in complex with 1,3 diacylglycerol: Rhombohedral crystal form Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate, Lipase, ... Authors: McPherson, A. Deposit date: 2019-03-12 Release date: 2024-05-01 Method: X-RAY DIFFRACTION (1.3 Å) Cite: The Crystal Structures of Thermomyces (Humicola) Lanuginosa Lipase in Complex with Enzymatic Reactants Curr Enzym Inhib, 16, 2020
5FHA	Crystal Structure of Protective Ebola Virus Antibody 114 Descriptor: Antibody 114 Fab heavy chain, Antibody 114 Fab light chain Authors: Gilman, M.S.A, McLellan, J.S. Deposit date: 2015-12-21 Release date: 2016-03-16 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.973 Å) Cite: Structural and molecular basis for Ebola virus neutralization by protective human antibodies. Science, 351, 2016
6I6H	Crystal structure of the KDEL receptor in the peptide bound state Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, AEKDEL peptide, ER lumen protein-retaining receptor 2 Authors: Braeuer, P, Newstead, S. Deposit date: 2018-11-15 Release date: 2019-02-27 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2 Å) Cite: Structural basis for pH-dependent retrieval of ER proteins from the Golgi by the KDEL receptor. Science, 363, 2019
7RHD	darkmRuby M94T/F96Y mutant at pH 7.5 Descriptor: 1,2-ETHANEDIOL, darkmRuby M94T/F96Y mutant Authors: Huang, M, Ng, H.L, Zhang, S, Deng, M, Chu, J. Deposit date: 2021-07-16 Release date: 2022-07-27 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.9 Å) Cite: A Long-range Interaction Affects Brightness and pH Stability of a Dark Fluorescent Protein To Be Published
5WVX	Crystal Structure of bifunctional Kunitz type Trypsin /amylase inhibitor (AMTIN) from the tubers of Alocasia macrorrhiza Descriptor: 2-acetamido-2-deoxy-beta-D-galactopyranose, CITRIC ACID, Trypsin/chymotrypsin inhibitor Authors: Palayam, M, Radhakrishnan, M, Lakshminarayanan, K, Balu, K.E, Ganapathy, J, Krishnasamy, G. Deposit date: 2016-12-29 Release date: 2018-06-13 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (3.003 Å) Cite: Structural insights into a multifunctional inhibitor, 'AMTIN' from tubers of Alocasia macrorrhizos and its possible role in dengue protease (NS2B-NS3) inhibition. Int. J. Biol. Macromol., 113, 2018
6GU7	CDK1/Cks2 in complex with AZD5438 Descriptor: 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine, Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2 Authors: Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. Deposit date: 2018-06-19 Release date: 2018-12-05 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.75 Å) Cite: Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
7LR2	Crystal structure of GH5_18 from Bifidobacterium longum subsp. longum ATCC 55813 in complex with GlcNAc Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Glycosyl hydrolase BlGH5_18, ... Authors: Higgins, M.A, Ryan, K.S. Deposit date: 2021-02-15 Release date: 2021-04-07 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.4 Å) Cite: N-Glycan Degradation Pathways in Gut- and Soil-Dwelling Actinobacteria Share Common Core Genes. Acs Chem.Biol., 16, 2021
5FHJ	Extensive amphimorphism in DNA: Three stable conformations for the decadeoxynucleotide d(GCATGCATGC) Descriptor: COBALT (II) ION, DNA (5'-D(*GP*CP*AP*TP*GP*CP*AP*TP*GP*C)-3') Authors: Thirugnanasambandam, A, Karthik, S, Gautham, N. Deposit date: 2015-12-22 Release date: 2016-06-29 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.68 Å) Cite: DNA polymorphism in crystals: three stable conformations for the decadeoxynucleotide d(GCATGCATGC). Acta Crystallogr D Struct Biol, 72, 2016
6GUM	Structure of the A.thaliana E1 UFD domain in complex with E2 Descriptor: GLYCEROL, SAE2, SUMO-conjugating enzyme SCE1 Authors: Liu, B, Lois, L.M, Reverter, D. Deposit date: 2018-06-19 Release date: 2019-07-03 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.792 Å) Cite: Structural insights into SUMO E1-E2 interactions in Arabidopsis uncovers a distinctive platform for securing SUMO conjugation specificity across evolution. Biochem.J., 476, 2019
7RKP	The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with cyclic compound SJ001034733 Descriptor: (5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... Authors: Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. Deposit date: 2021-07-22 Release date: 2022-07-27 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.36 Å) Cite: Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
8BBD	IPNS H270Q variant in complex with ACV after O2 exposure Descriptor: Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, SULFATE ION Authors: Rabe, P, Schofield, C.J. Deposit date: 2022-10-12 Release date: 2023-10-25 Method: X-RAY DIFFRACTION (1.81 Å) Cite: IPNS H270Q variant in complex ACV after O2 exposure To Be Published
6I6W	Circular permutant of ribosomal protein S6, adding 6aa to C terminal of P68-69 Descriptor: 30S ribosomal protein S6,30S ribosomal protein S6 Authors: Wang, H, Logan, D.T, Oliveberg, M. Deposit date: 2018-11-15 Release date: 2019-11-27 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.49 Å) Cite: Exposing the distinctive modular behavior of beta-strands and alpha-helices in folded proteins. Proc.Natl.Acad.Sci.USA, 117, 2020
7LSE	Crystal structure of the human neutralizing antibody Fab fragment T025 bound to TBEV EDIII (Far Eastern Subtype) Descriptor: Envelope protein E, GLYCEROL, T025 Fab Heavy Chain, ... Authors: Keeffe, J.R, Bjorkman, P.J. Deposit date: 2021-02-18 Release date: 2021-04-07 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Broad and potent neutralizing human antibodies to tick-borne flaviviruses protect mice from disease. J.Exp.Med., 218, 2021
8BBC	IPNS H270A variant in complex with Fe and ACV under anaerobic conditions Descriptor: FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... Authors: Rabe, P, Schofield, C.J. Deposit date: 2022-10-12 Release date: 2023-10-25 Method: X-RAY DIFFRACTION (1.71 Å) Cite: IPNS H270A variant in complex with Fe and ACV under anaerobic conditions To Be Published
6GV3	Structure of the E2 conjugating enzyme, SCE1, from Arabidopsis thaliana. Descriptor: SUMO-conjugating enzyme SCE1 Authors: Liu, B, Lois, L.M, Reverter, D. Deposit date: 2018-06-20 Release date: 2019-07-03 Last modified: 2024-05-15 Method: X-RAY DIFFRACTION (1.201 Å) Cite: Structural insights into SUMO E1-E2 interactions in Arabidopsis uncovers a distinctive platform for securing SUMO conjugation specificity across evolution. Biochem.J., 476, 2019

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