Structure of PDB 3qgh Chain A Binding Site BS01

Receptor Information
>3qgh Chain A (length=559) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYSWTGALVTPCAAEEQKLPINALSNSLLRHHNLVYSTTSRSACQRQK
KVTFDRLQVLDSHYQDVLKEVKAAASKVKANLLSVEEACSLTPPHSAKSK
FGYGAKDVRCHARKAVAHINSVWKDLLEDSVTPIDTTIMAKNEVFCVQPE
KRKPARLIVFPDLGVRVCEKMALYDVVSKLPLAVMGSSYGFQYSPGQRVE
FLVQAWKSKKTPMGFSYDTRCFDSTVTESDIRTEEAIYQCCDLDPQARVA
IKSLTERLYVGGPLTNSRGENCGYRRCRASGVLTTSCGNTLTCYIKARAA
CRAAGLQDCTMLVCGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGD
PPQPEYDLELITSCSSNVSVAHDGAGKRVYYLTRDPTTPLARAAWETARH
TPVNSWLGNIIMFAPTLWARMILMTHFFSVLIARDQLEQALNCEIYGACY
SIEPLDLPPIIQRLHGLSAFSLHSYSPGEINRVAACLRKLGVPPLRAWRH
RARSVRARLLSRGGRAAICGKYLFNWAVRTKLKLTPIAAAGRLDLSGWFT
AGYSGGDIY
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 chain3qgh Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qgh 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.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		Y191 F193 Y195 S196 P197 R200 S288 C289 C366 S368 M414 F415 I447 Y448 Y452 I454 F551 Y555
Binding residue
(residue number reindexed from 1)		Y189 F191 Y193 S194 P195 R198 S286 C287 C364 S366 M412 F413 I445 Y446 Y450 I452 F549 Y553
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
View graph for
Biological Process
External links
PDB RCSB:3qgh, PDBe:3qgh, PDBj:3qgh
PDBsum3qgh
PubMed21441029
UniProtP26664|POLG_HCV1 Genome polyprotein

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