8RUE
 
 | | Crystal structure of Rhizobium etli L-asparaginase ReAV H139A mutant | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Pokrywka, K, Grzechowiak, M, Sliwiak, J, Worsztynowicz, P, Loch, J.I, Ruszkowski, M, Gilski, M, Jaskolski, M. | | Deposit date: | 2024-01-30 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Probing the active site of Class 3 L-asparaginase by mutagenesis. I. Tinkering with the zinc coordination site of ReAV.
Front Chem, 12, 2024
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2G5I
 | | Structure of tRNA-Dependent Amidotransferase GatCAB complexed with ADP-AlF4 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aspartyl/glutamyl-tRNA(Asn/Gln) amidotransferase subunit B, Aspartyl/glutamyl-tRNA(Asn/Gln) amidotransferase subunit C, ... | | Authors: | Nakamura, A, Yao, M, Tanaka, I. | | Deposit date: | 2006-02-23 | | Release date: | 2006-07-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Ammonia channel couples glutaminase with transamidase reactions in GatCAB
Science, 312, 2006
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5DFL
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8S5M
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8ROX
 | | Structure of the human DDB1-DDA1-DCAF15 E3 ubiquitin ligase bound to compound furan 12 | | Descriptor: | 5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide;ethane, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ... | | Authors: | Shilliday, F, Lucas, S.C.C, Richter, M, Michaelides, I.N, Fusani, L. | | Deposit date: | 2024-01-12 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Optimization of Potent Ligands for the E3 Ligase DCAF15 and Evaluation of Their Use in Heterobifunctional Degraders.
J.Med.Chem., 67, 2024
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8S06
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 1H-pyrrolo[3,2-b]pyridin-7-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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5CUU
 | | Crystal structure of Trypanosoma cruzi Vacuolar Soluble Pyrophosphatases in complex with bisphosphonate inhibitor BPH-1260 | | Descriptor: | 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium, Acidocalcisomal pyrophosphatase, D-MALATE, ... | | Authors: | Liu, W.D, Yang, Y.Y, Ko, T.P, Zheng, Y.Y, Chen, C.C, Guo, R.T. | | Deposit date: | 2015-07-25 | | Release date: | 2016-03-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Crystal structure of Trypanosoma cruzi protein in complex with ligand
Acs Chem.Biol., 2016
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2G9Y
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3UC5
 | | Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis complexed with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Phosphopantetheine adenylyltransferase | | Authors: | Timofeev, V.I, Smirnova, E.A, Chupova, L.A, Esipov, R.S, Kuranova, I.P. | | Deposit date: | 2011-10-26 | | Release date: | 2012-11-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray study of the conformational changes in the molecule of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis during the catalyzed reaction.
Acta Crystallogr.,Sect.D, 68, 2012
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8RHF
 | | Lytic Transglycosylase MltD of Pseudomonas aeruginosa bound to the Natural Product Bulgecin A, with two LysM domains | | Descriptor: | 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE, DI(HYDROXYETHYL)ETHER, LysM peptidoglycan-binding domain-containing protein, ... | | Authors: | Miguel-Ruano, V, Hermoso, J.A. | | Deposit date: | 2023-12-15 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural characterization of lytic transglycosylase MltD of Pseudomonas aeruginosa, a target for the natural product bulgecin A.
Int.J.Biol.Macromol., 267, 2024
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8RZY
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 1H-pyrrolo[3,2-b]pyridin-5-amine, DIMETHYL SULFOXIDE, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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5CYG
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5CYU
 | | Structure of the soluble domain of EccB1 from the Mycobacterium smegmatis ESX-1 secretion system. | | Descriptor: | Conserved membrane protein | | Authors: | Arbing, M.A, Chan, S, Kahng, S, Kim, J, Eisenberg, D.S, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2015-07-30 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Structures of EccB1 and EccD1 from the core complex of the mycobacterial ESX-1 type VII secretion system.
Bmc Struct.Biol., 16, 2016
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8RUA
 | | Crystal structure of Rhizobium etli L-asparaginase ReAV C135A mutant | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Pokrywka, K, Grzechowiak, M, Sliwiak, J, Worsztynowicz, P, Loch, J.I, Ruszkowski, M, Gilski, M, Jaskolski, M. | | Deposit date: | 2024-01-30 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Probing the active site of Class 3 L-asparaginase by mutagenesis. I. Tinkering with the zinc coordination site of ReAV.
Front Chem, 12, 2024
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4U6A
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8R9R
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8S07
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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8SL9
 | | Crystal structure of Francisella tularensis HPPK-DHPS in complex with HPPK inhibitor HP-73 | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine, ... | | Authors: | Shaw, G.X, Shi, G, Cherry, S, Needle, D, Tropea, J.E, Waugh, D.S, Ji, X. | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of Francisella tularensis HPPK-DHPS in complex with HPPK inhibitor HP-73
To be published
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5CX9
 | | Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, PHOSPHATE ION, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2015-07-28 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.732 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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4U3S
 | | Crystal structure of Coh3ScaB-XDoc_M1ScaA complex: A N-terminal interface mutant of type II Cohesin-X-Dockerin complex from Acetivibrio cellulolyticus | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Cellulosomal scaffoldin, ... | | Authors: | Alves, V.D, Cameron, K, Najmudin, S.H, Fontes, C.M.G.A. | | Deposit date: | 2014-07-22 | | Release date: | 2015-07-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal structure of Coh3ScaB-XDoc_M1ScaA complex: A N-terminal interface mutant of type II Cohesin-X-Dockerin complex from Acetivibrio cellulolyticus
To Be Published
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2G6N
 | | Strcture of rat nNOS heme domain (BH2 bound) complexed with CO | | Descriptor: | 7,8-DIHYDROBIOPTERIN, ACETATE ION, ARGININE, ... | | Authors: | Li, H, Igarashi, J, Jamal, J, Yang, W, Poulos, T.L. | | Deposit date: | 2006-02-24 | | Release date: | 2006-08-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural studies of constitutive nitric oxide synthases with diatomic ligands bound.
J.Biol.Inorg.Chem., 11, 2006
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8RGG
 | | Structure of dynein-2 intermediate chain DYNC2I2 (WDR34) in complex with dynein-2 heavy chain DYNC2H1. | | Descriptor: | Cytoplasmic dynein 2 intermediate chain 1, Cytoplasmic dynein 2 intermediate chain 2, Dynein light chain 1, ... | | Authors: | Mukhopadhyay, A.G, Toropova, K, Daly, L, Wells, J, Vuolo, L, Mladenov, M, Seda, M, Jenkins, D, Stephens, D.J, Roberts, A.J. | | Deposit date: | 2023-12-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure and tethering mechanism of dynein-2 intermediate chains in intraflagellar transport.
Embo J., 43, 2024
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8S01
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-(4-chlorophenyl)-1H-pyrazole, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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5D40
 | | Crystal structure of the 5-selective H176Y mutant of Cytochrome TxtE | | Descriptor: | CHLORIDE ION, GLYCEROL, P450-like protein, ... | | Authors: | Cahn, J.K.B, Dodani, S.C, Arnold, F.H. | | Deposit date: | 2015-08-06 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Discovery of a regioselectivity switch in nitrating P450s guided by molecular dynamics simulations and Markov models.
Nat.Chem., 8, 2016
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8S0I
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-phenyl-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.929 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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