Structure of PDB 3bsa Chain A Binding Site BS01

Receptor Information

>3bsa Chain A (length=557) Species: 11105 (Hepatitis C virus (isolate BK))

SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYH

Ligand information

• Ligand ID: 1PD
• InChI: InChI=1S/C21H22N6O6S2/c1-11(2)5-6-27-21(30)17(19(29)18(25-27)14-8-23-10-34-14)20-24-13-4-3-12(33-9-16(22)28)7-15(13)35(31,32)26-20/h3-4,7-8,10-11,29H,5-6,9H2,1-2H3,(H2,22,28)(H,24,26)
• InChIKey: BHOZAPTZGMCFHG-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)CCN1C(=O)C(=C(C(=N1)c2cncs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N
  CACTVS 3.341: CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)O)c4scnc4
  ACDLabs 10.04: O=C4N(N=C(c1scnc1)C(O)=C4C3=Nc2c(cc(OCC(=O)N)cc2)S(=O)(=O)N3)CCC(C)C
• Formula: C21 H22 N6 O6 S2
• Name: 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide;
  2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadi azin-7-yl}oxy)acetamide
• ChEMBL: CHEMBL251790
• ZINC: ZINC000029038443
• PDB chain: 3bsa Chain A Residue 579

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bsa Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): F193 P197 D318 C366 S368 L384 G410 N411 M414 Y415 Q446 Y448 G449 S556
• Binding residue (residue number reindexed from 1): F188 P192 D313 C361 S363 L379 G405 N406 M409 Y410 Q441 Y443 G444 S551
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.4.21.98: hepacivirin.
  3.4.22.-
  3.6.1.15: nucleoside-triphosphate phosphatase.
  3.6.4.13: RNA helicase.

Gene Ontology

Molecular Function

• GO:0003723 RNA binding
• GO:0003968 RNA-dependent RNA polymerase activity

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:3bsa, PDBe:3bsa, PDBj:3bsa
• PDBsum: 3bsa
• PubMed: 18242088
• UniProt: P26663|POLG_HCVBK Genome polyprotein