Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T07485 | Target Info | |||
| Target Name | Respiratory syncytial virus protein F (RSV F) | ||||
| Synonyms | Protein F; Fusion glycoprotein F1; Fusion glycoprotein F0; F | ||||
| Target Type | Successful Target | ||||
| Gene Name | RSV F | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2-[[2-[[1-(2-Azanylethyl)piperidin-4-Yl]amino]-4-Methyl-Benzimidazol-1-Yl]methyl]-6-Methyl-Pyridin-3-Ol | Ligand Info | |||
| Canonical SMILES | CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCN)CC4=C(C=CC(=N4)C)O | ||||
| InChI | 1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26) | ||||
| InChIKey | RDQSNNMSDOHAPG-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 511013 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6EAK CRYSTAL STRUCTURE OF FUSION INHIBITOR JNJ-2408068 IN COMPLEX WITH HUMAN RESPIRATORY SYNCYTIAL VIRUS FUSION GLYCOPROTEIN ESCAPE VARIANT T400A STABILIZED IN THE PREFUSION STATE | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
NITEEFYQST
36 CSAVSKGYLS46 ALRTGWYTSV56 ITIELSNIGT72 DAKVKLIKQE82 LDKYKNAVTE 92 LQLLMQSTPA102 TNNRAFLGFL141 LGVGSAIASG151 VAVCKVLHLE161 GEVNKIKSAL 171 LSTNKAVVSL181 SNGVSVLTFK191 VLDLKNYIDK201 QLLPIISNIE218 TVIEFQQKNN 228 RLLEITREFS238 VNAGVTTPVS248 TYMLTNSELL258 SLINDMPITN268 DQKKLMSNNV 278 QIVRQQSYSI288 MCIIKEEVLA298 YVVQLPLYGV308 IDTPCWKLHT318 SPLCTTNTKE 328 GSNICLTRTD338 RGWYCDNAGS348 VSFFPQAETC358 KVQSNRVFCD368 TMNSLTLPSE 378 VNLCNVDIFN388 PKYDCKIMTS398 KADVSSSVIT408 SLGAIVSCYG418 KTKCTASNKN 428 RGIIKTFSNG438 CDYVSNKGVD448 TVSVGNTLYY458 VNKQEGKSLY468 VKGEPIINFY 478 DPLVFPSDEF488 DASISQVNEK498 INQSLAFI
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| PDB ID: 5EA3 Crystal Structure of Inhibitor JNJ-2408068 in Complex with Prefusion RSV F Glycoprotein | ||||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [2] |
| PDB Sequence |
NITEEFYQST
36 CSAVSKGYLS46 ALRTGWYTSV56 ITIELSNIKK75 VKLIKQELDK85 YKNAVTELQL 95 LMFLGFLLGV144 GSAIASGVAV154 CKVLHLEGEV164 NKIKSALLST174 NKAVVSLSNG 184 VSVLTFKVLD194 LKNYIDKQLL204 ETVIEFQQKN227 NRLLEITREF237 SVNAGVTTPV 247 STYMLTNSEL257 LSLINDMPIT267 NDQKKLMSNN277 VQIVRQQSYS287 IMCIIKEEVL 297 AYVVQLPLYG307 VIDTPCWKLH317 TSPLCTTNTK327 EGSNICLTRT337 DRGWYCDNAG 347 SVSFFPQAET357 CKVQSNRVFC367 DTMNSLTLPS377 EVNLCNVDIF387 NPKYDCKIMT 397 SKTDVSSSVI407 TSLGAIVSCY417 GKTKCTASNK427 NRGIIKTFSN437 GCDYVSNKGV 447 DTVSVGNTLY457 YVNKQEGKSL467 YVKGEPIINF477 YDPLVFPSDE487 FDASISQVNE 497 KINQSLAFI
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| PDB ID: 6EAG CRYSTAL STRUCTURE OF FUSION INHIBITOR JNJ-2408068 IN COMPLEX WITH HUMAN RESPIRATORY SYNCYTIAL VIRUS FUSION GLYCOPROTEIN ESCAPE VARIANT G143S STABILIZED IN THE PREFUSION STATE | ||||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | Yes | [3] |
| PDB Sequence |
NITEEFYQST
36 CSAVSKGYLS46 ALRTGWYTSV56 ITIELSNIKK75 VKLIKQELDK85 YKNAVTELQL 95 LMQFLGFLLS143 VGSAIASGVA153 VCKVLHLEGE163 VNKIKSALLS173 TNKAVVSLSN 183 GVSVLTFKVL193 DLKNYIDKQL203 LPETVIEFQQ225 KNNRLLEITR235 EFSVNAGVTT 245 PVSTYMLTNS255 ELLSLINDMP265 ITNDQKKLMS275 NNVQIVRQQS285 YSIMCIIKEE 295 VLAYVVQLPL305 YGVIDTPCWK315 LHTSPLCTTN325 TKEGSNICLT335 RTDRGWYCDN 345 AGSVSFFPQA355 ETCKVQSNRV365 FCDTMNSLTL375 PSEVNLCNVD385 IFNPKYDCKI 395 MTSKTDVSSS405 VITSLGAIVS415 CYGKTKCTAS425 NKNRGIIKTF435 SNGCDYVSNK 445 GVDTVSVGNT455 LYYVNKQEGK465 SLYVKGEPII475 NFYDPLVFPS485 DEFDASISQV 495 NEKINQSLAF505 IRKSDE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | CRYSTAL STRUCTURE OF FUSION INHIBITOR JNJ-2408068 IN COMPLEX WITH HUMAN RESPIRATORY SYNCYTIAL VIRUS FUSION GLYCOPROTEIN ESCAPE VARIANT T400A STABILIZED IN THE PREFUSION STATE | ||||
| REF 2 | Molecular mechanism of respiratory syncytial virus fusion inhibitors. Nat Chem Biol. 2016 Feb;12(2):87-93. | ||||
| REF 3 | CRYSTAL STRUCTURE OF FUSION INHIBITOR JNJ-2408068 IN COMPLEX WITH HUMAN RESPIRATORY SYNCYTIAL VIRUS FUSION GLYCOPROTEIN ESCAPE VARIANT G143S STABILIZED IN THE PREFUSION STATE | ||||
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