PDB Entry (1dy9) |
||
| ||
PDB ID: 1dy9 | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 10702283 | DOI: 10.1074/JBC.275.10.7152 | |
Protein |
|
Protein Name: Genome polyprotein | |
Uniprot ID/ACC: P26662 (POLG_HCVJA) | Organism: Hepatitis C virus genotype 1b (isolate Japanese) (HCV) |
Gene Symbol: - | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
||
Ligand Name: N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide | ||
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O | ||
Standard InChI: InChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1 | ||
HET Code: 2ZF | PubChem: 487918 | |
DrugBank: - | ChEMBL: CHEMBL163917 | |
Molecular Formula: C21H33F2N3O9 | Mol. Weight: 509.21848 | logP: 1.0691 |
HBD: 5 | HBA: 7 | |
#Rotatable Bonds: 14 | TPSA: 188.2 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Hemi(thio)acetalization | SER 139 | A | 21.49 | - | Ketone |
Binding Affinity |
|
Database Name | Value |
BindingDB | IC50 : 330 nM |