8OQP
 
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-76 | | Descriptor: | 2-azanyl-5-sulfo-benzoic acid, 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8OQL
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-1 | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Hexafluorophosphate anion, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8OQQ
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-79 | | Descriptor: | 2-fluoranyl-5-sulfo-benzoic acid, 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8OPV
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Resveratrol (Fragment-B-H11) | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Putative acyltransferase Rv0859, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-04-10 | | Release date: | 2024-01-24 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8OQU
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-92 | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, 4-chloranylbenzenesulfonic acid, GLYCEROL, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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6TFP
 | | BTK in complex with LOU064, a potent and highly selective covalent inhibitor | | Descriptor: | SODIUM ION, Tyrosine-protein kinase BTK, ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide | | Authors: | Scheufler, C, Hinniger, A, Gutmann, S. | | Deposit date: | 2019-11-14 | | Release date: | 2020-03-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 63, 2020
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6JGY
 | | Crystal structure of LASV-GP2 in a post fusion conformation | | Descriptor: | Pre-glycoprotein polyprotein GP complex | | Authors: | Zhu, Y, Zhang, X, Chen, B, Ye, S, Zhang, R. | | Deposit date: | 2019-02-15 | | Release date: | 2019-09-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.389 Å) | | Cite: | Crystal Structure of Refolding Fusion Core of Lassa Virus GP2 and Design of Lassa Virus Fusion Inhibitors.
Front Microbiol, 10, 2019
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6JCJ
 | | Structure of crolibulin in complex with tubulin | | Descriptor: | (4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Zhang, Z, Yang, J. | | Deposit date: | 2019-01-29 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular mechanism of crolibulin in complex with tubulin provides a rationale for drug design.
Biochem. Biophys. Res. Commun., 511, 2019
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2FMB
 | | EIAV PROTEASE COMPLEXED WITH AN INHIBITOR LP-130 | | Descriptor: | 4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL-PROPIONYLAMINO)-4-METHYL-PENTANOYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROPYL]-AMIDE, EQUINE INFECTIOUS ANEMIA VIRUS PROTEASE | | Authors: | Kervinen, J, Lubkowski, J, Zdanov, A, Wlodawer, A, Gustchina, A. | | Deposit date: | 1998-07-13 | | Release date: | 1999-01-13 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Toward a universal inhibitor of retroviral proteases: comparative analysis of the interactions of LP-130 complexed with proteases from HIV-1, FIV, and EIAV.
Protein Sci., 7, 1998
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6Y6B
 | | Crystal structure of human 14-3-3 gamma in complex with CaMKK2 14-3-3 binding motif Ser100 and 16-OMe-Fusicoccin H | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol, 14-3-3 protein gamma, Calcium/calmodulin-dependent protein kinase kinase 2 | | Authors: | Lentini Santo, D, Obsilova, V, Obsil, T. | | Deposit date: | 2020-02-26 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Stabilization of Protein-Protein Interactions between CaMKK2 and 14-3-3 by Fusicoccins.
Acs Chem.Biol., 15, 2020
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6Y40
 | | 14-3-3 Sigma in complex with phosphorylated PLN peptide | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Ballone, A, Lau, R.A, Zweipfenning, F.P.A, Ottmann, C. | | Deposit date: | 2020-02-19 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A new soaking procedure for X-ray crystallographic structural determination of protein-peptide complexes.
Acta Crystallogr.,Sect.F, 76, 2020
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7C09
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6W9T
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6Y3S
 | | 14-3-3 Sigma in complex with phosphorylated (pS210) Gab2 peptide | | Descriptor: | 14-3-3 protein sigma, Gab2, MAGNESIUM ION | | Authors: | Ballone, A, Lau, R.A, Zweipfenning, F.P.A, Ottmann, C. | | Deposit date: | 2020-02-18 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A new soaking procedure for X-ray crystallographic structural determination of protein-peptide complexes.
Acta Crystallogr.,Sect.F, 76, 2020
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7O0K
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7O0J
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6Y3V
 | | 14-3-3 Sigma in complex with phosphorylated c-Jun peptide | | Descriptor: | 14-3-3 protein sigma, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Ballone, A, Lau, R.A, Zweipfenning, F.P.A, Ottmann, C. | | Deposit date: | 2020-02-19 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | A new soaking procedure for X-ray crystallographic structural determination of protein-peptide complexes.
Acta Crystallogr.,Sect.F, 76, 2020
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6Y44
 | | 14-3-3 Sigma in complex with phosphorylated SOS1 peptide | | Descriptor: | 14-3-3 protein sigma, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Ballone, A, Lau, R.A, Zweipfenning, F.P.A, Ottmann, C. | | Deposit date: | 2020-02-19 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | A new soaking procedure for X-ray crystallographic structural determination of protein-peptide complexes.
Acta Crystallogr.,Sect.F, 76, 2020
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7OEC
 | | Crystal structure of an intein from a hyperthermophile | | Descriptor: | DI(HYDROXYETHYL)ETHER, DNA polymerase II large subunit, SULFATE ION, ... | | Authors: | Hannes, B, Hiltunen, M, Iwai, H. | | Deposit date: | 2021-05-03 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mini-Intein Structures from Extremophiles Suggest a Strategy for Finding Novel Robust Inteins.
Microorganisms, 9, 2021
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7BWM
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6YBR
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6W2G
 | | Crystal Structure of Y188G Variant of the Internal UBA Domain of HHR23A in Monoclinic Unit Cell | | Descriptor: | 1,2-ETHANEDIOL, UV excision repair protein RAD23 homolog A | | Authors: | Bowler, B.E, Zeng, B, Becht, D.C, Rothfuss, M, Sprang, S.R, Mou, T.-C. | | Deposit date: | 2020-03-05 | | Release date: | 2021-03-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | High-Accuracy Prediction of Stabilizing Surface Mutations to the Three-Helix Bundle, UBA(1), with EmCAST.
J.Am.Chem.Soc., 145, 2023
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6W29
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC013) | | Descriptor: | 3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, ... | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-05 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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6W2N
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC009) | | Descriptor: | 3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, ... | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-06 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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7FEJ
 | | Complex of FMDV A/AF/72 and bovine neutralizing scFv antibody R55 | | Descriptor: | A/AF/72 VP1, A/AF/72 VP2, A/AF/72 VP3, ... | | Authors: | He, Y, Li, K, Lou, Z. | | Deposit date: | 2021-07-20 | | Release date: | 2021-09-29 | | Last modified: | 2022-02-16 | | Method: | ELECTRON MICROSCOPY (3.91 Å) | | Cite: | Structures of Foot-and-Mouth Disease Virus with Bovine Neutralizing Antibodies Reveal the Determinant of Intraserotype Cross-Neutralization.
J.Virol., 95, 2021
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