Structure of PDB 4kb7 Chain A Binding Site BS01 |
| >4kb7 Chain A (length=545) Species: 31647 (Hepatitis C virus subtype 1b)
[Search protein sequence]
[Download receptor structure]
[Download structure with residue number starting from 1]
[View receptor structure]
|
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGQRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
YGYGAKDVRNLSSRAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVYGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPVAGYSGGDIYHS |
|
|
| Ligand ID | 690 |
| InChI | InChI=1S/C29H28BFN2O6S/c1-32-29(34)27-22-15-21(17-7-8-17)24(16-26(22)38-28(27)18-9-11-19(31)12-10-18)33(40(2,36)37)14-13-25-20-5-3-4-6-23(20)30(35)39-25/h3-6,9-12,15-17,25,35H,7-8,13-14H2,1-2H3,(H,32,34)/t25-/m1/s1 |
| InChIKey | NPAMWFMDBHAIAJ-RUZDIDTESA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.370 | CNC(=O)c1c(oc2cc(N(CC[C@H]3OB(O)c4ccccc34)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6 | | CACTVS 3.370 | CNC(=O)c1c(oc2cc(N(CC[CH]3OB(O)c4ccccc34)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6 | | ACDLabs 12.01 | O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C4CC4)CCC6OB(O)c5ccccc56)C | | OpenEye OEToolkits 1.7.6 | B1(c2ccccc2[C@H](O1)CCN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)O | | OpenEye OEToolkits 1.7.6 | B1(c2ccccc2C(O1)CCN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)O |
|
| Formula | C29 H28 B F N2 O6 S |
| Name | 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000204162954
|
| PDB chain | 4kb7 Chain A Residue 601
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
|
|
