Structure of PDB 4b71 Chain A Binding Site BS01

Receptor Information

>4b71 Chain A (length=645) Species: 11105 (Hepatitis C virus (isolate BK))

GSVVIVGRIILSGSGSITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVV
STATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQ
APPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLK
GSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTD
NSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATL
GFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDI
IICDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNI
EEVALSNTGEIPFYGKAIPIEAIRGGRHLIFCHSKKKCDELAAKLSGLGI
NAVAYYRGLDVSVIPTIGDVVVVATDALMTGYTGDFDSVIDCNTCVTQTV
DFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYRFVTPGERPSGMF
DSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVF
TGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLI
RLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVT

Ligand information

• Ligand ID: DJL
• InChI: InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/p+1/t13-/m1/s1
• InChIKey: QGNCSBUPDDCXSH-CYBMUJFWSA-O
• SMILES:
  CACTVS 3.370: CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
  CACTVS 3.370: CC[CH]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
  ACDLabs 12.01: Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC
  OpenEye OEToolkits 1.7.6: CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]
  OpenEye OEToolkits 1.7.6: CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]
• Formula: C15 H16 Cl F N O
• Name: (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
• PDB chain: 4b71 Chain A Residue 1721

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4b71 Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): V78 D79 D81 R155 M485 F486 V524 C525 Q526
• Binding residue (residue number reindexed from 1): V92 D93 D95 R169 M499 F500 V538 C539 Q540
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.89,IC50=1.3uM

Enzymatic activity

• Catalytic site (original residue number in PDB): T10 C16 H57 D81 G137 S139
• Catalytic site (residue number reindexed from 1): T24 C30 H71 D95 G151 S153
• 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:0004386 helicase activity
• GO:0005524 ATP binding
• GO:0008236 serine-type peptidase activity

Biological Process

• GO:0006508 proteolysis
• GO:0019087 transformation of host cell by virus

External links

• PDB: RCSB:4b71, PDBe:4b71, PDBj:4b71
• PDBsum: 4b71
• PubMed: 23023261
• UniProt: P26663|POLG_HCVBK Genome polyprotein