7XQC
 
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6L14
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | | Descriptor: | 2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | | Deposit date: | 2019-09-27 | | Release date: | 2020-05-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 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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7THA
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6HKQ
 | | Human GPX4 in complex with covalent Inhibitor ML162 (S enantiomer) | | Descriptor: | (2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Hoffmann, L, Schnirch, L, Eaton, J.K, Badock, V, Gradl, S. | | Deposit date: | 2018-09-07 | | Release date: | 2020-04-01 | | Last modified: | 2022-12-07 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structures of the selenoprotein glutathione peroxidase 4 in its apo form and in complex with the covalently bound inhibitor ML162.
Acta Crystallogr D Struct Biol, 77, 2021
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7WPJ
 | | Methionyl-tRNA synthetase from Staphylococcus aureus | | Descriptor: | 1,2-ETHANEDIOL, Methionine--tRNA ligase | | Authors: | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | | Deposit date: | 2022-01-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase.
Nucleic Acids Res., 50, 2022
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7YF6
 | | Crystal structure of HIV-1 protease in complex with macrocyclic peptide | | Descriptor: | MAGNESIUM ION, Macrocyclic Peptide, Protease | | Authors: | Kusumoto, Y, Sato, S, Yamada, T, Kozono, I, Nakata, Z, Asada, N, Mitsuki, S, Wakasa-Morimoto, C, Tohru, M, Watanabe, A, Hayashi, K, Mikamiyama, H. | | Deposit date: | 2022-07-07 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Highly Potent and Oral Macrocyclic Peptides as a HIV-1 Protease Inhibitor: mRNA Display-Derived Hit-to-Lead Optimization.
Acs Med.Chem.Lett., 13, 2022
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7WPK
 | | Methionyl-tRNA synthetase from Staphylococcus aureus complexed with L-Met | | Descriptor: | METHIONINE, Methionine--tRNA ligase | | Authors: | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | | Deposit date: | 2022-01-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase.
Nucleic Acids Res., 50, 2022
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7WPM
 | | Methionyl-tRNA synthetase from Staphylococcus aureus complexed with a fragment and ATP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Methionine--tRNA ligase, ... | | Authors: | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | | Deposit date: | 2022-01-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase.
Nucleic Acids Res., 50, 2022
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7WPN
 | | Methionyl-tRNA synthetase from Staphylococcus aureus complexed with a phenylbenzimidazole inhibitor and ATP | | Descriptor: | (phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate, 1,2-ETHANEDIOL, ACETIC ACID, ... | | Authors: | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | | Deposit date: | 2022-01-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase.
Nucleic Acids Res., 50, 2022
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7WPL
 | | Methionyl-tRNA synthetase from Staphylococcus aureus complexed with ATP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Methionine--tRNA ligase | | Authors: | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | | Deposit date: | 2022-01-24 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase.
Nucleic Acids Res., 50, 2022
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3T50
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7VQM
 | | GH2 beta-galacturonate AqGalA in complex with galacturonide | | Descriptor: | CHLORIDE ION, GH2 beta-galacturonate AqGalA, beta-D-galactopyranuronic acid | | Authors: | Yang, J. | | Deposit date: | 2021-10-20 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and Biochemical Basis of a Marine Bacterial Glycoside Hydrolase Family 2 beta-Glycosidase with Broad Substrate Specificity
Appl.Environ.Microbiol., 88, 2022
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7WMC
 | | Crystal structure of macrocyclic peptide 1 bound to human Nicotinamide N-methyltransferase | | Descriptor: | Nicotinamide N-methyltransferase, Peptide1 | | Authors: | Yoshida, S, Uehara, S, Kondo, N, Takahashi, Y, Yamamoto, S, Kameda, A, Kawagoe, S, Inoue, N, Yamada, M, Yoshimura, N, Tachibana, Y. | | Deposit date: | 2022-01-14 | | Release date: | 2022-08-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides.
J.Med.Chem., 65, 2022
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7Z8U
 | | Catalytic subunit HisG R56A mutant from Psychrobacter arcticus ATPPRT (HisGZ) in complex with ATP and PRPP | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, ADENOSINE-5'-TRIPHOSPHATE, ATP phosphoribosyltransferase, ... | | Authors: | Alphey, M.S, Fisher, G, da Silva, R.G. | | Deposit date: | 2022-03-18 | | Release date: | 2022-03-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Allosteric rescue of catalytically impaired ATP phosphoribosyltransferase variants links protein dynamics to active-site electrostatic preorganisation.
Nat Commun, 13, 2022
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5D3Z
 | | Crystal structure of the thioesterase domain of deoxyerythronolide B synthase in complex with a small phosphonate inhibitor | | Descriptor: | CALCIUM ION, Erythronolide synthase, modules 5 and 6, ... | | Authors: | Bergeret, F, Argyropoulos, P, Boddy, C.N, Schmeing, T.M. | | Deposit date: | 2015-08-06 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Towards a characterization of the structural determinants of specificity in the macrocyclizing thioesterase for deoxyerythronolide B biosynthesis.
Biochim.Biophys.Acta, 1860, 2015
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7YXV
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6VLU
 | | Factor XIa in complex with compound 7 | | Descriptor: | CITRIC ACID, Coagulation factor XIa light chain, N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide | | Authors: | Lesburg, C.A, Fradera, X. | | Deposit date: | 2020-01-27 | | Release date: | 2020-05-06 | | Last modified: | 2020-10-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
J.Chem.Inf.Model., 60, 2020
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6W3N
 | | APE1 exonuclease substrate complex D148E | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(C7R))-3'), ... | | Authors: | Freudenthal, B.D, Whitaker, A.M. | | Deposit date: | 2020-03-09 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Molecular and structural characterization of disease-associated APE1 polymorphisms.
DNA Repair (Amst.), 91-92, 2020
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3TPZ
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3K3U
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4EG6
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1325 | | Descriptor: | 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2012-03-30 | | Release date: | 2012-09-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.901 Å) | | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection.
Structure, 20, 2012
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6VPB
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4EHI
 | | An X-ray Crystal Structure of a putative Bifunctional Phosphoribosylaminoimidazolecarboxamide Formyltransferase/IMP Cyclohydrolase | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional purine biosynthesis protein PurH, SULFATE ION | | Authors: | Brunzelle, J.S, Wawrzak, Z, Onopriyenko, O, Kwok, J, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-04-02 | | Release date: | 2012-06-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | An X-ray Crystal Structure of a putative Bifunctional Phosphoribosylaminoimidazolecarboxamide Formyltransferase/IMP Cyclohydrolase
TO BE PUBLISHED
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6W2P
 | | APE1 endonuclease product complex L104R | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-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: | 2020-03-06 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Molecular and structural characterization of disease-associated APE1 polymorphisms.
DNA Repair (Amst.), 91-92, 2020
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6VVE
 | | Legionella pneumophila Lpg2603 kinase bound to IP6, Mn2+, and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Dot/Icm T4SS effector, INOSITOL HEXAKISPHOSPHATE, ... | | Authors: | Tomchick, D.R, Tagliabracci, V.S, Park, B.C. | | Deposit date: | 2020-02-17 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | ALegionellaeffector kinase is activated by host inositol hexakisphosphate.
J.Biol.Chem., 295, 2020
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