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5Y1Q	Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(3-chlorobenzyl)ureido)-N-hydroxy-4-methylpentanamide Descriptor: (2S)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide, M1 family aminopeptidase, MAGNESIUM ION, ... Authors: Marapaka, A.K, Zhang, Y, Addlagatta, A. Deposit date: 2017-07-21 Release date: 2018-08-01 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.14 Å) Cite: Development of peptidomimetic hydroxamates as PfA-M1 and PfA-M17 dual inhibitors: Biological evaluation and structural characterization by cocrystallization Chin.Chem.Lett., 33, 2022
5IJW	Glutamate Racemase (MurI) from Mycobacterium smegmatis with bound D-glutamate, 1.8 Angstrom resolution, X-ray diffraction Descriptor: D-GLUTAMIC ACID, Glutamate racemase, IODIDE ION Authors: Poen, S, Nakatani, Y, Krause, K. Deposit date: 2016-03-02 Release date: 2016-05-25 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Exploring the structure of glutamate racemase from Mycobacterium tuberculosis as a template for anti-mycobacterial drug discovery. Biochem. J., 473, 2016
7T70	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 4/5 Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ... Authors: Shaqra, A.M, Schiffer, C.A. Deposit date: 2021-12-14 Release date: 2022-06-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
7T9Y	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 8/9 Descriptor: 3C-like proteinase, GLYCEROL, Nonstructural protein 8/9 Authors: Shaqra, A.M, Schiffer, C.A. Deposit date: 2021-12-20 Release date: 2022-06-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.18 Å) Cite: Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
7TA7	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 10/11 Descriptor: 3C-like proteinase, GLYCEROL, Nonstructural protein 10/11 Authors: Shaqra, A.M, Schiffer, C.A. Deposit date: 2021-12-20 Release date: 2022-06-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.28 Å) Cite: Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
7T8R	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 7/8 Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase, GLYCEROL, ... Authors: Shaqra, A.M, Schiffer, C.A. Deposit date: 2021-12-16 Release date: 2022-06-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.74 Å) Cite: Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
5Y2E	Crystal structure of the oligomerization domain of NSP4 from the rotavirus strain NCDV Descriptor: Non-structural glycoprotein 4 Authors: Suguna, K, Kumar, S. Deposit date: 2017-07-25 Release date: 2018-03-14 Last modified: 2024-03-27 Method: X-RAY DIFFRACTION (2.7 Å) Cite: New tetrameric forms of the rotavirus NSP4 with antiparallel helices. Arch. Virol., 163, 2018
7TB2	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 12/13 Descriptor: 3C-like proteinase, Nonstructural protein 12/13 Authors: Shaqra, A.M, Schiffer, C.A. Deposit date: 2021-12-21 Release date: 2022-06-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
7TBT	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 13/14 Descriptor: 3C-like proteinase, Nonstructural protein 13/14 Authors: Shaqra, A.M, Schiffer, C.A. Deposit date: 2021-12-22 Release date: 2022-06-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.45 Å) Cite: Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
7TC4	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 15/16 Descriptor: 3C-like proteinase, GLYCEROL, Nonstructural protein 15/16 Authors: Shaqra, A.M, Schiffer, C.A. Deposit date: 2021-12-22 Release date: 2022-06-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.94 Å) Cite: Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
5YGY	Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ... Authors: Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. Deposit date: 2017-09-27 Release date: 2018-05-23 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain J. Med. Chem., 61, 2018
5YIA	Crystal Structure of KNI-10343 bound Plasmepsin II (PMII) from Plasmodium falciparum Descriptor: (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ... Authors: Rathore, I, Mishra, V, Bhaumik, P. Deposit date: 2017-10-03 Release date: 2018-07-11 Last modified: 2019-05-29 Method: X-RAY DIFFRACTION (2 Å) Cite: Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights. Febs J., 285, 2018
7T8M	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 5/6 Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ... Authors: Shaqra, A.M, Schiffer, C.A. Deposit date: 2021-12-16 Release date: 2022-06-22 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
5ILP	H64Q sperm whale myoglobin with a Fe-tolyl moiety Descriptor: GLYCEROL, Myoglobin, SULFATE ION, ... Authors: Wang, B, Thomas, L.M, Richter-Addo, G.B. Deposit date: 2016-03-04 Release date: 2016-09-21 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.88 Å) Cite: Organometallic myoglobins: Formation of Fe-carbon bonds and distal pocket effects on aryl ligand conformations. J. Inorg. Biochem., 164, 2016
5YJP	Human chymase in complex with 3-(ethoxyimino)-7-oxo-1,4-diazepane derivative Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyimino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic acid, ZINC ION, ... Authors: Sugawara, H. Deposit date: 2017-10-11 Release date: 2017-12-27 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Structure-based design, synthesis, and binding mode analysis of novel and potent chymase inhibitors Bioorg. Med. Chem. Lett., 28, 2018
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
7SUV	APE1 exonuclease substrate complex with 8oxoG opposite A Descriptor: DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(8OG))-3'), DNA (5'-D(*GP*GP*AP*TP*CP*CP*GP*TP*CP*GP*AP*AP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), DNA (5'-D(P*TP*CP*GP*AP*CP*GP*GP*AP*TP*CP*C)-3'), ... Authors: Whitaker, A.W, Freudenthal, B.D. Deposit date: 2021-11-18 Release date: 2022-09-07 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.99 Å) Cite: Processing oxidatively damaged bases at DNA strand breaks by APE1. Nucleic Acids Res., 50, 2022
5IE3	Crystal structure of a plant enzyme Descriptor: ADENOSINE MONOPHOSPHATE, OXALIC ACID, Oxalate--CoA ligase Authors: Fan, M.R, Li, M, Chang, W.R. Deposit date: 2016-02-24 Release date: 2016-12-07 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Crystal Structures of Arabidopsis thaliana Oxalyl-CoA Synthetase Essential for Oxalate Degradation Mol Plant, 9, 2016
5IEP	Structure of CDL2.3b, a computationally designed Vitamin-D3 binder Descriptor: 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL, CDL2.3b Authors: Stoddard, B.L, Doyle, L.A. Deposit date: 2016-02-25 Release date: 2017-03-01 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.893 Å) Cite: Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold. Protein Eng.Des.Sel., 31, 2018
5WN5	APE1 exonuclease substrate complex with a C/T mismatch and Mn2+ Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(DV3))-3'), DNA (5'-D(*GP*GP*AP*TP*CP*CP*GP*TP*CP*GP*AP*TP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... Authors: Freudenthal, B.D, Whitaker, A.M. Deposit date: 2017-07-31 Release date: 2018-02-28 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Molecular snapshots of APE1 proofreading mismatches and removing DNA damage. Nat Commun, 9, 2018
7SVB	APE1 exonuclease substrate complex with 8oxoG opposite C Descriptor: DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(8OG))-3'), DNA (5'-D(*GP*GP*AP*TP*CP*CP*GP*TP*CP*GP*AP*CP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), DNA (5'-D(P*TP*CP*GP*AP*CP*GP*GP*AP*TP*CP*C)-3'), ... Authors: Whitaker, A.W, Freudenthal, B.D. Deposit date: 2021-11-18 Release date: 2022-09-07 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.24 Å) Cite: Processing oxidatively damaged bases at DNA strand breaks by APE1. Nucleic Acids Res., 50, 2022
5IOK	Crystal structure of Taf14 YEATS domain in complex with histone H3K9cr Descriptor: (ACE)QTAR(KCR)ST, DI(HYDROXYETHYL)ETHER, Transcription initiation factor TFIID subunit 14 Authors: Andrews, F.H, Kuateladze, T.G. Deposit date: 2016-03-08 Release date: 2016-04-20 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.22 Å) Cite: The Taf14 YEATS domain is a reader of histone crotonylation. Nat.Chem.Biol., 12, 2016
5IR3	Crystal structure of the recombinant highest fibrillogenic natural mutant (obtained from patient AR) derived from lambda 6 light chain variable domain Descriptor: ACETATE ION, Ig lambda chain V-VI region AR Authors: Hernandez-Santoyo, A, Rodriguez-Romero, A. Deposit date: 2016-03-11 Release date: 2017-06-14 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Stabilizing an amyloidogenic lambda 6 light chain variable domain. FEBS J., 284, 2017
7L7P	Crystal structure of HCV NS3/4A D168A protease in complex with CH-24 Descriptor: 1,2-ETHANEDIOL, NS3/4A protease, SULFATE ION, ... Authors: Zephyr, J, Schiffer, C.A. Deposit date: 2020-12-29 Release date: 2021-09-01 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.58 Å) Cite: Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants. J.Med.Chem., 64, 2021
7L7O	Crystal structure of HCV NS3/4A D168A protease in complex with NR04-49 Descriptor: (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, 1,2-ETHANEDIOL, NS3/4A protease, ... Authors: Zephyr, J, Schiffer, C.A. Deposit date: 2020-12-29 Release date: 2021-09-01 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.72 Å) Cite: Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants. J.Med.Chem., 64, 2021

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