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1MOLECULARMODELINGANDACTIVESITESPREDICTIONOFBMKANEPIIABSTRACTA1BMKANEPII,ADEPRESSANTINSECTTOXINFROMBUTHUSMARTENSIIKARSCH,HASEFFECTONSODIUMCHANNELSINTHISPAPER,THREEDIMENSIONALSTRUCTUREMODELINGOFBMKANEPIIWASCARRIEDOUTBYTHEHOMOLOGYMODELINGWITHTHESOFTWAREMODELLER9V1,THEINITIALMODELWASREFINEDBYMOLECULARMECHANICSANDDYNAMICSSIMULATIONBYUSINGSYBYL691SOFTWAREPACKAGEONTHESILICONGRAPHICSINCA2SGIA3FUELWORKSTATIONA4THEFINALREFINEDMODELISFURTHERASSESSEDBYPROCHECKTOEXAMINETHEQUALITYOFTHEMODELSTRUCTURESBYCHECKINGTHESTABILITYA4SEQUENCESANDSTRUCTURESALIGNMENTSBETWEENBMKANEPIIANDSOMELONGCHAINSCORPIONNEUROTOXINSWITHANALGESICEFFECTWEREPERFORMEDTOINDICATETHATTHEYHADTHESAMECONSERVATIVESTRUCTURESRELATEDTOACTIVITY,WHICHINCLUDEDMULTIPLEDISULFIDEBONDSA5CONSERVEDAROMATICRESIDUESANDSITECA4THERESULTSOBTAINEDWILLBEHELPFULFORFURTHEREXPERIMENTALINVESTIGATIONSA4KEYWORDSA1BMKANEPIIA5HOMOLOGYMODELINGA5ANALGESICEFFECTBMKANEPII同源模建及活性位点预测A6A0A1A8A7A9A10A2BUTHUSMARTENSIIKARSCH,BMKA11A12A13A14A15A16A17A18A19A2ANTINEUROEXCITATIONPEPTIDEIIPRECURSOR,ANEPIIA3A20A21A22A23A24A25A26A27A28A29A30A31A32A0A33A34A10A35A36A37A38A27A39A40A41A42A43A29A44A45A46A22MODELLER9V1A47A48A49A43BMKANEPIIA50A51A52A49A42A53A5A46A22SYBYL691A47A48A54A55A56A57A42A53A58A59A60A26A61A62A63A64A61A62A65A66A5A22PROCHECKA55A42A43A52A49A58A59A67A68A18A69A70A5A71A72A73A74A71A65A29A40A41A42A43A50A51A52A49A36A75A40A41A18A76A77A29A10A33A34A78A79A17A18A19A58A59A30A80A52A49A81A82A83A52A49A84A55A5A56A85A86A87A17A18A88A89A81A17A18A90A36A88A89A91A0A54A92A14A55A93A94A95A96A97A98A29A99A100A101A102A103A104A81SITECA90A36A105A58A30A85A106A107BMKANEPIIA52A49A75A78A79A17A18A108A83A29A109A110A111A112A68A113A114A115A36A116A117A118A119BMKANEPIIA120A121A122A123A124A125A126A127A128A129A130A131A132BUTHUSMARTENSIIKARSCH,BMKA133A134A135A136A137A138A139A140A141A132ANTINEUROEXCITATIONPEPTIDEIIPRECURSOR,ANEPIIA133A142A143A144A126A127A145A146A147A148A149A150A151A152A153A154A155A140A156A157A158A159A160A141A151A161A162A163A164A165A166A167A147A168A169A170A167A148A171A1721A170A173A174A175A176A1742A177A178A179A180A181A182A183A184A185A159A186A187A188A189A190A191A116A178A151A161A162A192A193A194A195A150A158A196A197A149A198A159A186A143A199A187A188A161A162A200A201A184A160A141A189A202A195A150A1517A144A203A204A124A125A139A140A151A131A205A206A156A157A203A204A207A208A151A120A121A140A184A209A210A211A212A187A213A214A179A215BMKANEPIIA216A203A204A134A217A218A126A127A219A184A192A203A204A220A221A151A124A125A139A140A158A222A223A161A162A187A213A224A200A225A226A227A228A143A210A161A162BMKANEPIIA187A188A189A124A125A190A191A116A178A151A137A229A1582A230A209A231A232A159A233A234A235A151A161A162A182A236A142XA237A177A238A239A236A158A240A182A236A151A241A127A197A242A142A191A243A244A159XA239A245A246A247A248A249A250A251A252A253A254A255A180A135A0A1A2A3A4A5A6A252A253A251A7A8A96A111A9A10A11A12A4A5A13A14A254A252A253A171A15A3A36A190A16A17A18A19A20A21A22A23A24A25A26A27A28A29A30A31A36A122A32A33A34A2A3A35A37A38A251A39A40A0A1A254A134A41A42A43A44A45A46A47A48A49A5015A51A52A35A37A53A54A254A180A181A55A49A254A214A56A57A36A41A42A254A166A58A16A59A47A60A61A62A63A64A22A23A65A3A182A219A66A149A67A22A23A68A0A69A251A32A33A254A222A70A149A67A251A224A41A71A36A56A72A64A59A47A247A73A74A75A76A22A23A77A78A79A63A80A32A33A81BMKANEPIIA251A0A1A82A83A63A80A84A85A86A254A255A87A88A89A2A122A90A251A91A71A92A182A84A91A71A93A254A43A82A29A88A149A67A94A95BMKANEPIIA0A1A77A97A98A91A71A99A100A251A101A102A111A103A104A105A106A107A361材料与方法11A108A109A110A112A113A114A115A116A117A118BMKANEPIIA119A22885A229A120A121A123A124A125A126A127A128A12921A229A120A121A123A130A131A132A133A136A226A137A138A126A1392285A140A141A136A120A121A123A130A131A132A133A125A142A138A143GENEBANKA234A144A137A145AAK28341A119A146A147A148A150A237A151A152A145A240A153A154A155A154A154A154A156A157A155A158A155A240A154A157A159A160A154A156A161A158A159A160A162A157A163A160A155A161A160A164A153A156A155A164A154A165A160A161A159A160A164A161A153A167A164A163A158A162A160A158A155A162A160A162A164A165A168A165A160A154A158A164A165A164A167A160A154A169A159A159A153A168A165A153A155A167A155A161A168A164A160A160A153A15312A170A172121BMKANEPIIA173A174A175A176A177A178BMKANEPIIA179A183A184A185A186A187A188A189BLASTA191BASICLOCALALIGNMENTSEARCHTOOLA192A193A194A187A195BROOKHAVENA196A197A198A199A178A200A191PROTEINDATABANKA187PDBA192A231A201A202A203A204A205A206A207A208A209A173A174A196A197A187A210A211A173A174A212A21381的A215A174A216LEIURUSQUINQUESTRIATUSHEBRAEUSA217A218A191PDBA220A232A2212I61A192A213A175A223A196A197A225A177A178A173A174A175A176A227A230A187A233A189MODELLER9V1A235A236A175A176BMKANEPIIA209A205A206A207A208A225122BMKANEPIIA238A239A175A176A207A208A209A241A242BMKANEPIIA238A239A175A176A207A208A241A242A188A189SYBYL691A235A236A243A244A245A187A233A246A247A248A213SILICONGRAPHICSINCA191SGIA192FUELIRIX65A225A249A250SYBYL/BIOPOLYMERA175A251A252A238A239A207A208A253A254A255A187A215A0ANBER7FF99A26A1A225A188A189A22A2A3A4A193A194A187A28A5A6A182A7A227A2A96A31A8A81A33A34A227A2A187A35A9A10A189A11A38A239A39A194A45A12A40A13A14A194A241A242A191A3A43ANBER7FF99A44A26A1A221USECURREN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