Structure of PDB 4b75 Chain A Binding Site BS01 |
| >4b75 Chain A (length=645) Species: 11105 (Hepatitis C virus (isolate BK))
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GSVVIVGRIILSGSGSITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVV
STATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQ
APPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLK
GSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTD
NSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATL
GFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDI
IICDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNI
EEVALSNTGEIPFYGKAIPIEAIRGGRHLIFCHSKKKCDELAAKLSGLGI
NAVAYYRGLDVSVIPTIGDVVVVATDALMTGYTGDFDSVIDCNTCVTQTV
DFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYRFVTPGERPSGMF
DSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVF
TGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLI
RLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVLT |
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| Ligand ID | 4VA |
| InChI | InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/p+1/t12-,16+/m0/s1 |
| InChIKey | DXPCUPMRYIXTFI-BLLLJJGKSA-O |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.9.2 | CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)CC(=O)N | | ACDLabs 12.01 | Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)N)CC | | CACTVS 3.385 | CC[C@@H]([NH2+][C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F | | CACTVS 3.385 | CC[CH]([NH2+][CH](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F | | OpenEye OEToolkits 1.9.2 | CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)N |
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| Formula | C19 H23 Cl F N2 O2 |
| Name | (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4b75 Chain A Residue 1721
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