CH EM ICAL JOU RNAL O F CH IN ESE UN IV ERS IT IES SARS E,, SA R S E [1 5 ].

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1 V o l. 26 N o CH EM ICAL JOU RNAL O F CH IN ESE UN IV ERS IT IES SARS E 1, 1, 5, 1, 1, 1, 4, 1 5, 2, 2, 3, 4, 4 (1., ; 2., ; 3., ; 4.,, ; 5., ),, SA R S E., SA R S E 25 Α2, ; N 10 ; C 41., C 9., E C,,. SA R S ; E ; ; ; O 641 A (2005) SA R S RNA. SA R S 6 : N (N ucleocap sid p ro tein) S (Sp ike p ro tein) M (M em b rane p ro tein) E (Sm all envelope p ro tein) (Po lym erase) 3CL [1 5 ]. E,, (TM ) [1, 2 ],., E [4 6 ]., M E [7, 8 ]., SA R S E., SA R S E..,, CD SA R S E. SA R S E, E, SA R S. 1 SA R S E 76, GenBank (N P ) : > SA R S E sm all envelope p ro tein 76aa, M YSFV SEET GTL IVN SVLL FLA FVV FLLV TLA IL TAL R 2 L CA YCCN IVNV SLV KPTV YV YSRV KNLN SSEGV PDLLV, BLA ST P. HMM TO P., In sigh t g., : : ( : , ) ( : ). : (1960 ),,,,,. E2m ail: zm su@nenu. edu. cn

2 N o. 8 : SA R S E BLA ST P,. SA R S E., SA R S E, E SA R S., SA R S E.,, [7, 8 ], SA R S E., SA R S E 11 40aa, ; C E C C K (L ys) R (A rg). K (L ys) R (A rg),., K R, E C. 54 E, C [9 ]. : SO SU I, PR ED TM R, SPL IT, TO PPR ED 2, M EM STA, TM A P, TM PR ED, DA S, PHD h tm, TM HMM (110, 210) HMM TO P (111, 210) [10 18 ]. M p topo, M p topo,, SW ISS2PRO T., HMM TO P, 85188, [19, 20 ]., HMM TO P2. 0 SA R S E. HMM TO P, E 1 76, N 1 10aa,, 11 35aa, (TM ),, C 36 76aa 41. E. SA R S E E, SA R S E E E. (HCoV 2229E, N P ) (CcoV, BAA ) (FCoV, CAA ) (BCoV, AAL ) 25, 10 37aa. E, HMM TO P. Table 1 TM reg ion of E prote in s of differen t coronav iruses V irus P ro tein ID N um ber of am ino acid TM region SA RS2CoV N P _ 35 HCoV N P _ 32 CCoV BAA _ 37 FCoV CAA _ 37 BCoV AAL _ 37 R tcov AA F _ 37, 39_ 59 M HV N P _ 37, 39_ 59 IBV AAO _ 32, 47_

3 V o l , E, 25., Α2 Β2,, Α2 [21, 22 ]. [23 ] SA R S E CD,,, E 34182%, SA R S E 26, HMM TO P. E N 1 10aa, ; 11 35aa,, Α2 ; C 36 76aa 41,. E,, F ig. 1 Equilibr ium conformation of SARS coronov irus E prote in (ph= 610) SA RS E p ro tein m ainly consists of th ree regions: firstly, the sm all loop region of the N 2term inal 1_ 10 aa is outside of the m em brane; secondly, the tansm em brane region in 2 cludies an Α2helix fo rm ed by 11_ 35 aa; th irdly, loop region includies 41 aa in the C2term inal the m ain. In sigh t g gdiscov2 er 3, CV FF, SA R S E. E 1 nm, ph = 610., E 1. 1, SA R S E N 10 (loop ), (Α2helix ), SA ES E PO PC,. C , SA R S E C, 50 76aa.,, loop,,,. CD, E, loop, C, E. SA R S E,, In sigh t g B inding Site,. SA R S E C, 9. L ys 53 V al 71. 2, L eu 51, V al 52, L ys 53, P ro 54, T h r 55, V al 56, V al 71, P ro 72 A sp 73.,,, SA R S E SA R S. E C F ig. 2 Amplif ied f igure of the possible active site of the three-d im en sinal cleavage T he m ain residues are disp layed in render and co lo red by atom s; the po tential active pocket of a 3D 2cleavage built up by 50 76aa is show n as the blue dom ain., E. D elph i, 1514

4 N o. 8 : SA R S E Po ssion2bo ltzm ann (P2B ).,.,, 2. E 3. 3, C,, ( 4), B inding site L ys 53 V al 71., 9, L ys 53 V al 71,. F ig. 3 Electrostatic poten tial distr ibution of SARS E prote in The electro static po tential is m ainly distributed F ig. 4 Amplif ied f igure of electrostatic poten tial distr ibution in the C- term inal of SARS E prote in M uch of the charge depo sition is located in residues to the po ssible active pocket in the C2term inal. L ys 53 and V al 71.,, SA R S E,., SA R S E 76, N ; Α2 ; ; C 41,., C 9., E C, L ys 53 V al 71,. E, SA R S. [ 1 ] Ro ta P. A., O berste M. S., M onroe S. S. et a l.. Science[J ], 2003, 300: 1394_ 1399 [ 2 ] M arra M. A., Jones S. J., A stell C. R. et a l.. Science[J ], 2003, 300: 1399_ 1404 [ 3 ] A nchan A., John Z., Parvesh W. et a l.. Science[J ], 2003, 300: 1763_ 1767 [ 4 ] Peiris J., L ai S., Poon L. et a l.. L anceṫ [J ], 2003, 361: 1319_ 1325 [ 5 ] D ro sten C., Gunther S., P reiser W. et a l.. N. Engl. J. M ed. [J ], 2003, 348 (20) : 1967_ 1976 [ 6 ] Shen X., Xue J. H., Yu C. Y. et a l.. A cta Pharm aco l Sin. [J ], 2003, 24 (6) : 505_ 511 [ 7 ] GAO Xue2Feng ( ), ZHAO X i( ), HUAN G Xu2R i( ) et al.. Chem. J. Ch inese U niversities( ) [J ], 2003, 24 (12) : 2279_ 2281 [ 8 ] W ang Q. D., L in Q. S.. B iochem. B iophyṡ [J ], 1996, 23 (3) : 213_ 217 [ 9 ] ZHAN G L ei2l iang ( ), J IAO J ian2w ei( ), SHAO Kai2Feng ( ). Chem. J. Ch inese U niversities( ) [J ], 2004, 25 (6) : 1046_ 1050 [ 10 ] Juretic D., Zucic D., L ucic B. et a l.. Compuṫ Chem. [J ], 1998, 22 (4) : 279_ 294 [ 11 ] C laro s M. G., von H eijne G., TopP red g.. Compuṫ A pp l. B io sci. [J ], 1994, 10 (6) : 685_ 686 [ 12 ] Jones D. T., T aylo r W. R., T ho rnton J. M.. B iochem istry[j ], 1994, 33 (10) : 3038_ 3049 [ 13 ] Persson B., A rgo s P.. J. M o l. B io l. [J ], 1994, 237: 182_ 192 [ 14 ] Hofm ann K., StoffelW. A.. B io l. Chem. [J ], 1993, 374: 166_ 172 [ 15 ] C serzo M., W allin E., Simon İ et a l.. P ro tein Eng. [J ], 1997, 10 (6) : 673_

5 V o l. 26 [ 16 ] Ro st B., Fariselli P., Casadio R.. P ro tein Sci. [J ], 1996, 5 (8) : 1704_ 1718 [ 17 ] Sonnhamm er E. L., von H eijne G., Krogh A.. P roc. Inṫ Conf. Intell. Sysṫ M o l. B io l. [J ], 1998, 6: 175_ 182 [ 18 ] T usnady G. E., Simon İ. J. M o l. B io l. [J ], 1998, 283 (2) : 489_ 506 [ 19 ] CH EN Z. Q., L IU Q., ZHU Y. S. et a l.. A cta B iochem. B iophyṡ Sinica[J ], 2002, 34 (3) : 285_ 290 [ 20 ] Jayasinghe S., H ristova K., W h ite S. H.. P ro tein Sci. [J ], 2001, 10: 455_ 458 Structure Explora tion and Function Pred iction of SARS Coronav irus E Prote in SHAO Chen 1, HU Dong2H ua 1, 5, SUN H ai2zhu 1, YAN L i2kai 1, SU Zhong2M in 1, 43, W AN G Rong2Shun 1, ZHU W en2sheng, GUO J ian2h ua 2, SH I N ing2zhong 2, SUN H u i 3, L I Ze2Sheng 4, SUN Ch ia2chung 4 (1. Institu te of F unctional M aterial Chem istry, F acu lty of Chem istry, N ortheast N orm al U niversity, Chang chun , Ch ina; 2. D ep artm ent of M athem atics, N ortheast N orm al U niversity, Chang chun , Ch ina; 3. S chool of L if e S cineces, N ortheast N orm al U niversity, Chang chun , Ch ina; 4. S tate K ey L aboratory of T heoretical Chem istry and Com p u tation, Institu te of T heoretical Chem istry, J ilin U niversity, Chang chun , Ch ina; 5. Colleg e of M ed icine S cience, T rad itional Ch inese M ed icine U niversity of Chang chun, Chang chun , Ch ina) Abstract SA R S E p ro tein has long been taken on ly as m em b rane componen t of co ronaviru s. How ev2 er, the researches have revealed that E p ro tein s p lay an impo rtan t m u ltifunctional ro le in co ronaviru s virion life cycle. T h is investigation aim s at exp lo ring the th ree2dim en sional(3d ) structu re of SA R S E p ro tein, especially fo r the loop region of its functional po ten tial. A s a resu lt, a po ssib le active site is found to be a cleavage in the C term inal, w h ich is m ade up of n ine am ino acids. A dditionally, the elec2 tro static p roperty w as emp loyed to confo rm the po ssib le active site. E lectro static po ten tial analysis p rove that the active site really po ssesses the largest electro static p roperty among the w ho le mo lecu le dom ain, acco rdingly it w ill have a larger charge depo sition and therefo re m ay have stronger capab ili2 ties of in teraction w ith po ssib le ligand as w ell as o ther p ro tein. T he sim u lation resu lts are helpfu l to p roviding in sigh ts in to understanding the function s of SA R S E p ro tein and estab lish ing mo lecu lar models fo r screen ing an ti2sa R S drug design. Keywords SA R S2Co ronaviru s; E p ro tein; Structu re p rediction; B io info rm atics; E lectro static energy (Ed. : I, X) 2004 SC I 3 A cta Ch im ica Sinica A cta M echanica Sinica A cta Pharm aco logica Sinica A cta Physica Sinica Cell Research Chem ical Journal of Chinese Un iversities( ) Chinese Journal of Chem istry Chinese M edical Journal Chinese Physics Chinese Physics L etters Ch inese Science Bulletin Comm unications in Theo retical Physics Ep isodes Science in China Series A 2M athem atics Science in China Series B2Chem istry Science in Ch ina Series C2L ife Sciences Science in China Series D 2Earth Sciences Science in China Series E2Techno logical Sciences Science in China Series G2Physics A stronom y ,

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