5or9

Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 13

spinqualitylabelsall models 5or9, resolution 2.00Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5or9 is a 1 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2Å Ligands: EDO, JR5 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function BAZ2B_HUMAN May play a role in transcriptional regulation interacting with ISWI. Publication Abstract from PubMed The high-throughput docking protocol called ALTA-VS (anchor-based library tailoring virtual screening) was developed in 2005 for the efficient in silico screening of large libraries of compounds by pre-selection of only those molecules that have optimal fragments (anchors) for the protein target. Here we present an updated version of ALTA-VS with a broader range of potential applications. The evaluation of binding energy makes use of a classical force field with implicit solvent in the continuum dielectric approximation. In about two days per protein target on a 96-core compute cluster (equipped with Xeon E3-1280 quad core processors at 2.5 GHz), the screening of a library of nearly 77 000 diverse molecules with the updated ALTA-VS protocol has resulted in the identification of 19, 3, 3, and 2 micromolar inhibitors of the human bromodomains ATAD2, BAZ2B, BRD4(1), and CREBBP, respectively. The success ratio (i.e., number of actives in a competition binding assay in vitro divided by the number of compounds tested) ranges from 8% to 13% in dose-response measurements. The poses predicted by fragment-based docking for the three ligands of the BAZ2B bromodomain were confirmed by protein X-ray crystallography. Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.,Marchand JR, Vedove AD, Lolli G, Caflisch A J Chem Inf Model. 2017 Sep 1. doi: 10.1021/acs.jcim.7b00336. PMID:28862840 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Bromodomain adjacent to zinc finger 3D structures

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