Structure of PDB 3cde Chain A Binding Site BS01 |
| >3cde Chain A (length=557) Species: 11105 (Hepatitis C virus (isolate BK))
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SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYH |
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| Ligand ID | N3H |
| InChI | InChI=1S/C21H23N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,24,27H,8-9H2,1-3H3,(H,22,25) |
| InChIKey | UNKTYNIAIAATDF-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4 | | OpenEye OEToolkits 1.5.0 | CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C | | ACDLabs 10.04 | O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)c4sccc4)C |
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| Formula | C21 H23 N5 O6 S3 |
| Name | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide;
N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
| ChEMBL | CHEMBL401825 |
| DrugBank | |
| ZINC | ZINC000029043133
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| PDB chain | 3cde Chain A Residue 579
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| PDB | 3cde Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 3: Further optimization of the 2-, 6-, and 7'-substituents and initial pharmacokinetic assessments. |
| Resolution | 2.1 Å |
Binding residue
(original residue number in PDB) | F193 N291 D318 C366 S368 L384 G410 N411 M414 Y415 Q446 Y448 S556 |
Binding residue
(residue number reindexed from 1) | F188 N286 D313 C361 S363 L379 G405 N406 M409 Y410 Q441 Y443 S551 |
| Annotation score | 1  |
| Binding affinity | MOAD: ic50<0.01uM
PDBbind-CN: -logKd/Ki=7.66,IC50=22nM
BindingDB: IC50=<10nM,EC50=5nM |
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