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5EDG

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(nc([nH]1)Cl)c2ccccc2)C4=NN(c3cccc(c3)OC(F)(F)F)C=CC4=O, micromolar IC50=0.029618

Summary for 5EDG
Entry DOI10.2210/pdb5edg/pdb
DescriptorcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, MAGNESIUM ION, ... (6 entities in total)
Functional Keywordsphosphodiesterase, pde10, hydrolase
Biological sourceHomo sapiens (Human)
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Cellular locationCytoplasm: Q9Y233 Q9Y233
Total number of polymer chains4
Total formula weight148277.63
Authors
Joseph, C.,Rudolph, M.G. (deposition date: 2015-10-21, release date: 2016-03-09, Last modification date: 2024-10-16)
Primary citationKuhn, B.,Guba, W.,Hert, J.,Banner, D.,Bissantz, C.,Ceccarelli, S.,Haap, W.,Korner, M.,Kuglstatter, A.,Lerner, C.,Mattei, P.,Neidhart, W.,Pinard, E.,Rudolph, M.G.,Schulz-Gasch, T.,Woltering, T.,Stahl, M.
A Real-World Perspective on Molecular Design.
J.Med.Chem., 59:4087-4102, 2016
Cited by
PubMed Abstract: We present a series of small molecule drug discovery case studies where computational methods were prospectively employed to impact Roche research projects, with the aim of highlighting those methods that provide real added value. Our brief accounts encompass a broad range of methods and techniques applied to a variety of enzymes and receptors. Most of these are based on judicious application of knowledge about molecular conformations and interactions: filling of lipophilic pockets to gain affinity or selectivity, addition of polar substituents, scaffold hopping, transfer of SAR, conformation analysis, and molecular overlays. A case study of sequence-driven focused screening is presented to illustrate how appropriate preprocessing of information enables effective exploitation of prior knowledge. We conclude that qualitative statements enabling chemists to focus on promising regions of chemical space are often more impactful than quantitative prediction.
PubMed: 26878596
DOI: 10.1021/acs.jmedchem.5b01875
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.3 Å)
Structure validation

227561

건을2024-11-20부터공개중

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