Structure of PDB 3qgg Chain A Binding Site BS02

Receptor Information
>3qgg Chain A (length=531) Species: 31647 (Hepatitis C virus subtype 1b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKA
KASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVW
KDLLEDTETPIDTTIMAKNEVFCVQPKGGRKPARLIVFPDLGVRVCEKMA
LYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCF
DSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNC
GYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVIC
ESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVAH
DASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMI
LMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSL
HSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKY
LFNWAVRTKLKLTPIPAASQLDLSSWFVAGY
Ligand information
Ligand ID63F
InChIInChI=1S/C28H26F6N6O6S/c29-27(30,31)45-19-5-1-17(2-6-19)15-35-26(42)23-16-39(24-12-11-22(37-38-24)25(41)36-18-3-4-18)13-14-40(23)47(43,44)21-9-7-20(8-10-21)46-28(32,33)34/h1-2,5-12,18,23H,3-4,13-16H2,(H,35,42)(H,36,41)/t23-/m1/s1
InChIKeyJCQJKQDMSHSQRB-HSZRJFAPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(OC(F)(F)F)cc1)N5C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CN(c4nnc(C(=O)NC3CC3)cc4)CC5
CACTVS 3.370FC(F)(F)Oc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)C(=O)NC5CC5)OC(F)(F)F
CACTVS 3.370FC(F)(F)Oc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)C(=O)NC5CC5)OC(F)(F)F
FormulaC28 H26 F6 N6 O6 S
NameN-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
ChEMBLCHEMBL1738751
DrugBank
ZINCZINC000072133965
PDB chain3qgg Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3qgg Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Resolution3.22 Å
Binding residue
(original residue number in PDB)		Y191 F193 Y195 S196 R200 S288 C289 S368 M414 Y415 I447 Y448 Y452 I454 L466 L547 Y555
Binding residue
(residue number reindexed from 1)		Y167 F169 Y171 S172 R176 S264 C265 S344 M390 Y391 I423 Y424 Y428 I430 L442 L523 Y531
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3qgg, PDBe:3qgg, PDBj:3qgg
PDBsum3qgg
PubMed21441029
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

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