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Page 1
Automated ligand fitting by core-fragment fitting and extension into density.
Terwilliger TC, Klei H, Adams PD, Moriarty NW, Cohn JD. Terwilliger TC, et al. Among authors: klei h. Acta Crystallogr D Biol Crystallogr. 2006 Aug;62(Pt 8):915-22. doi: 10.1107/S0907444906017161. Epub 2006 Jul 18. Acta Crystallogr D Biol Crystallogr. 2006. PMID: 16855309 Free PMC article.
Ligand placement based on prior structures: the guided ligand-replacement method.
Klei HE, Moriarty NW, Echols N, Terwilliger TC, Baldwin ET, Pokross M, Posy S, Adams PD. Klei HE, et al. Acta Crystallogr D Biol Crystallogr. 2014 Jan;70(Pt 1):134-43. doi: 10.1107/S1399004713030071. Epub 2013 Dec 25. Acta Crystallogr D Biol Crystallogr. 2014. PMID: 24419386 Free PMC article.
Automating crystallographic structure solution and refinement of protein-ligand complexes.
Echols N, Moriarty NW, Klei HE, Afonine PV, Bunkóczi G, Headd JJ, McCoy AJ, Oeffner RD, Read RJ, Terwilliger TC, Adams PD. Echols N, et al. Acta Crystallogr D Biol Crystallogr. 2014 Jan;70(Pt 1):144-54. doi: 10.1107/S139900471302748X. Epub 2013 Dec 25. Acta Crystallogr D Biol Crystallogr. 2014. PMID: 24419387 Free PMC article.
Crystallization and preliminary crystallographic analysis of E. coli uridine 5'-diphospho-N-acetylenolpyruvylglucosamine reductase in two new crystal forms.
Ohringer SL, Chang CY, Sheriff S, Klei HE, Sack JS, Jacobson BL, Yanchunas J Jr, Lavoie T, Dhalla AM, Robertson JG, Einspahr HM. Ohringer SL, et al. Among authors: klei he. Acta Crystallogr D Biol Crystallogr. 1996 May 1;52(Pt 3):586-8. doi: 10.1107/S0907444995016489. Acta Crystallogr D Biol Crystallogr. 1996. PMID: 15299687
Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.
Shi Y, O'Connor SP, Sitkoff D, Zhang J, Shi M, Bisaha SN, Wang Y, Li C, Ruan Z, Lawrence RM, Klei HE, Kish K, Liu EC, Seiler SM, Schweizer L, Steinbacher TE, Schumacher WA, Robl JA, Macor JE, Atwal KS, Stein PD. Shi Y, et al. Bioorg Med Chem Lett. 2011 Dec 15;21(24):7516-21. doi: 10.1016/j.bmcl.2011.06.098. Epub 2011 Jun 28. Bioorg Med Chem Lett. 2011. PMID: 22041058
Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Shi Y, Zhang J, Shi M, O'Connor SP, Bisaha SN, Li C, Sitkoff D, Pudzianowski AT, Chong S, Klei HE, Kish K, Yanchunas J Jr, Liu EC, Hartl KS, Seiler SM, Steinbacher TE, Schumacher WA, Atwal KS, Stein PD. Shi Y, et al. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4034-41. doi: 10.1016/j.bmcl.2009.06.014. Epub 2009 Jun 13. Bioorg Med Chem Lett. 2009. PMID: 19541481
Design, structure-activity relationships, X-ray crystal structure, and energetic contributions of a critical P1 pharmacophore: 3-chloroindole-7-yl-based factor Xa inhibitors.
Shi Y, Sitkoff D, Zhang J, Klei HE, Kish K, Liu EC, Hartl KS, Seiler SM, Chang M, Huang C, Youssef S, Steinbacher TE, Schumacher WA, Grazier N, Pudzianowski A, Apedo A, Discenza L, Yanchunas J, Stein PD, Atwal KS. Shi Y, et al. J Med Chem. 2008 Dec 11;51(23):7541-51. doi: 10.1021/jm800855x. J Med Chem. 2008. PMID: 18998662
38 results